(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

C31H46O5 — CID 46882759

IUPAC(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
SMILESC=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)(C)O)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H46O5/c1-19(2)22-11-12-25-24(29(22,6)16-15-26(32)33)14-18-30(7)23(13-17-31(25,30)8)21(27(34)35)10-9-20(3)28(4,5)36/h12,14,21-23,36H,1,3,9-11,13,15-18H2,2,4-8H3,(H,32,33)(H,34,35)/t21-,22+,23-,29+,30-,31+/m1/s1
InChIKeyHHZQHKPGFJOQSU-FTCJILOVSA-N
MW498.70 g/mol
LogP6.94
Rot. Bonds10

About (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid (PubChem CID 46882759) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
PubChem CID46882759
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid
SMILESC=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)(C)O)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H46O5/c1-19(2)22-11-12-25-24(29(22,6)16-15-26(32)33)14-18-30(7)23(13-17-31(25,30)8)21(27(34)35)10-9-20(3)28(4,5)36/h12,14,21-23,36H,1,3,9-11,13,15-18H2,2,4-8H3,(H,32,33)(H,34,35)/t21-,22+,23-,29+,30-,31+/m1/s1
InChIKeyHHZQHKPGFJOQSU-FTCJILOVSA-N
XLogP6.94
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The IUPAC name of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid (CID 46882759) is (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid.
What is the SMILES notation for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The canonical SMILES for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid is C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)(C)O)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
The InChIKey is HHZQHKPGFJOQSU-FTCJILOVSA-N. The full InChI is InChI=1S/C31H46O5/c1-19(2)22-11-12-25-24(29(22,6)16-15-26(32)33)14-18-30(7)23(13-17-31(25,30)8)21(27(34)35)10-9-20(3)28(4,5)36/h12,14,21-23,36H,1,3,9-11,13,15-18H2,2,4-8H3,(H,32,33)(H,34,35)/t21-,22+,23-,29+,30-,31+/m1/s1.
What are the key properties of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid?
(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid has a molecular weight of 498.70 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid is sourced from PubChem (CID 46882759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).