6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C39H42ClNO8 — CID 23747168

IUPAC6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)[C@@H]2CO)C1=O
InChIInChI=1S/C39H42ClNO8/c40-33-22-29(43)17-15-27(33)20-26(25-10-4-1-5-11-25)16-18-34(44)36-28(24-49-30-12-6-2-7-13-30)21-31-37(32(36)23-42)39(48)41(38(31)47)19-9-3-8-14-35(45)46/h1-2,4-7,10-13,15,17,20,22,31-32,34,37,42-44H,3,8-9,14,16,18-19,21,23-24H2,(H,45,46)/b26-20-/t31-,32+,34-,37-/m1/s1
InChIKeyLNPOJIBQCQMDMO-DVSWWWDLSA-N
MW688.22 g/mol
LogP6.36
Rot. Bonds16

About 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23747168) has the molecular formula C39H42ClNO8 and a molecular weight of 688.22 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
PubChem CID23747168
Molecular FormulaC39H42ClNO8
Molecular Weight688.22 g/mol
Exact Mass687.26
IUPAC Name6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)[C@@H]2CO)C1=O
InChIInChI=1S/C39H42ClNO8/c40-33-22-29(43)17-15-27(33)20-26(25-10-4-1-5-11-25)16-18-34(44)36-28(24-49-30-12-6-2-7-13-30)21-31-37(32(36)23-42)39(48)41(38(31)47)19-9-3-8-14-35(45)46/h1-2,4-7,10-13,15,17,20,22,31-32,34,37,42-44H,3,8-9,14,16,18-19,21,23-24H2,(H,45,46)/b26-20-/t31-,32+,34-,37-/m1/s1
InChIKeyLNPOJIBQCQMDMO-DVSWWWDLSA-N
XLogP6.36
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.22
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23747168) is 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)[C@@H]2CO)C1=O.
What is the InChIKey of 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The InChIKey is LNPOJIBQCQMDMO-DVSWWWDLSA-N. The full InChI is InChI=1S/C39H42ClNO8/c40-33-22-29(43)17-15-27(33)20-26(25-10-4-1-5-11-25)16-18-34(44)36-28(24-49-30-12-6-2-7-13-30)21-31-37(32(36)23-42)39(48)41(38(31)47)19-9-3-8-14-35(45)46/h1-2,4-7,10-13,15,17,20,22,31-32,34,37,42-44H,3,8-9,14,16,18-19,21,23-24H2,(H,45,46)/b26-20-/t31-,32+,34-,37-/m1/s1.
What are the key properties of 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 688.22 g/mol, XLogP of 6.36, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23747168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).