751241
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3.732
7.2622
9.9093
2
12.1552
11.9808
4.5981
3.732
4.5981
2.866
5.492
6.3981
5.492
6.3981
3.732
2.866
2
8.1301
8.9942
9.0949
10.5756
10.0722
11.5705
13.1501
5.4848
5.4848
6.9338
3.112
3.732
4.352
1.69
1.4631
2.31
7.7334
8.5305
8.6326
10.3222
13.0876
13.7669
13.2125
0.8813
0.9054
0.5089
0.8813
1.9652
0.242
-0.6187
-1.1187
0.3813
-0.6187
-1.1534
0.4021
0.9159
-0.6395
-2.1187
0.3813
-1.1187
0.4088
0.9121
1.907
1.2546
2.1187
1.1539
1.8645
-1.7733
1.5359
-0.9516
-2.1187
-2.7387
-2.1187
-0.5818
-1.4287
-1.6556
-0.0677
-0.0646
2.3201
2.6861
1.2477
1.8021
2.4814
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
540
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E078380000000000000000000000000000012000000030400000000000000081C000001A00000000000C04A09802320E800004408802A0D208020208002420000888014608C80D273284351E823B20A5C0150AA98788EEAC6E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-[(3,4-dimethyl-2-oxo-chromen-7-yl)oxymethyl]furan-2-carboxylate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-[(3,4-dimethyl-2-oxo-1-benzopyran-7-yl)oxymethyl]-2-furancarboxylic acid methyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-[(3,4-dimethyl-2-oxidanylidene-chromen-7-yl)oxymethyl]furan-2-carboxylate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-[(2-keto-3,4-dimethyl-chromen-7-yl)oxymethyl]furan-2-carboxylic acid methyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H16O6/c1-10-11(2)17(19)24-16-8-12(4-6-14(10)16)22-9-13-5-7-15(23-13)18(20)21-3/h4-8H,9H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DYVSHYXENTWYCL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
328.094688
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H16O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
328.31604
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(O3)C(=O)OC)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(O3)C(=O)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
75
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
328.094688
24
0
0
0
0
0
0
0
1
1