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CID 42181742

PubChem CID
42181742
Structure
CID 42181742_small.png
Molecular Formula
Status
Non-live
Molecular Weight
315.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42181742.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-3-methyl-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoate

2.1.2 InChI

InChI=1S/C18H20O5/c1-10(2)16(17(19)20)22-11-7-8-13-12-5-3-4-6-14(12)18(21)23-15(13)9-11/h7-10,16H,3-6H2,1-2H3,(H,19,20)/p-1/t16-/m1/s1

2.1.3 InChIKey

IAAOLRPITDNZEE-MRXNPFEDSA-M

2.1.4 SMILES

CC(C)[C@H](C(=O)[O-])OC1=CC2=C(C=C1)C3=C(CCCC3)C(=O)O2

2.2 Molecular Formula

C18H19O5-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
315.3 g/mol
Property Name
XLogP3-AA
Property Value
4.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
315.12324870 g/mol
Property Name
Monoisotopic Mass
Property Value
315.12324870 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.7 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
516
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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