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CID 46880034

PubChem CID
46880034
Structure
CID 46880034_small.png
Molecular Formula
Status
Non-live
Molecular Weight
324.4 g/mol
Dates
  • Create:
    2010-09-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46880034.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,10R)-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaen-6-ol

2.1.2 InChI

InChI=1S/C20H20O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-4,7-9,15,19,21H,5-6,10H2,1-2H3/t15-,19-/m0/s1

2.1.3 InChIKey

QOWQKPIIQDAPGD-KXBFYZLASA-N

2.1.4 SMILES

CC1(CCC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)C

2.2 Molecular Formula

C20H20O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
324.4 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
0
Property Name
Exact Mass
Property Value
324.13615911 g/mol
Property Name
Monoisotopic Mass
Property Value
324.13615911 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.9 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
492
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS