3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid

C22H22O10 — CID 18643928

IUPAC3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid
SMILESO=C(O)c1cccc(C2C(O)[C@@]3(O)C(c4cccc(C(=O)O)c4)[C@@](O)([C@H](O)CO)[C@@]23O)c1
InChIInChI=1S/C22H22O10/c23-9-14(24)20(30)16(11-4-2-6-13(8-11)19(28)29)21(31)17(25)15(22(20,21)32)10-3-1-5-12(7-10)18(26)27/h1-8,14-17,23-25,30-32H,9H2,(H,26,27)(H,28,29)/t14-,15?,16?,17?,20+,21+,22+/m1/s1
InChIKeyXMUMCRFQLWGAQL-BZJXSGKBSA-N
MW446.41 g/mol
LogP-1.12
Rot. Bonds6

About 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid

3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid (PubChem CID 18643928) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid
PubChem CID18643928
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid
SMILESO=C(O)c1cccc(C2C(O)[C@@]3(O)C(c4cccc(C(=O)O)c4)[C@@](O)([C@H](O)CO)[C@@]23O)c1
InChIInChI=1S/C22H22O10/c23-9-14(24)20(30)16(11-4-2-6-13(8-11)19(28)29)21(31)17(25)15(22(20,21)32)10-3-1-5-12(7-10)18(26)27/h1-8,14-17,23-25,30-32H,9H2,(H,26,27)(H,28,29)/t14-,15?,16?,17?,20+,21+,22+/m1/s1
InChIKeyXMUMCRFQLWGAQL-BZJXSGKBSA-N
XLogP-1.12
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 5-1.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid?
The IUPAC name of 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid (CID 18643928) is 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid.
What is the SMILES notation for 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid?
The canonical SMILES for 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid is O=C(O)c1cccc(C2C(O)[C@@]3(O)C(c4cccc(C(=O)O)c4)[C@@](O)([C@H](O)CO)[C@@]23O)c1.
What is the InChIKey of 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid?
The InChIKey is XMUMCRFQLWGAQL-BZJXSGKBSA-N. The full InChI is InChI=1S/C22H22O10/c23-9-14(24)20(30)16(11-4-2-6-13(8-11)19(28)29)21(31)17(25)15(22(20,21)32)10-3-1-5-12(7-10)18(26)27/h1-8,14-17,23-25,30-32H,9H2,(H,26,27)(H,28,29)/t14-,15?,16?,17?,20+,21+,22+/m1/s1.
What are the key properties of 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid?
3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid has a molecular weight of 446.41 g/mol, XLogP of -1.12, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid is sourced from PubChem (CID 18643928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).