3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C31H52O5 — CID 155978703

About 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 155978703) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• PubChem CID: 155978703
• Molecular Formula: C31H52O5
• Molecular Weight: 504.75 g/mol
• Exact Mass: 504.38
• IUPAC Name: 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• SMILES: C=C(C)C1CCC2(C)C(CC(O)C3C(C(C)(O)C/C=C/C(C)(C)OC)CCC32C)C1(C)CCC(=O)O
• InChI: InChI=1S/C31H52O5/c1-20(2)21-11-17-29(6)24(28(21,5)16-13-25(33)34)19-23(32)26-22(12-18-30(26,29)7)31(8,35)15-10-14-27(3,4)36-9/h10,14,21-24,26,32,35H,1,11-13,15-19H2,2-9H3,(H,33,34)/b14-10+
• InChIKey: GLMOCXJPWUMDLX-GXDHUFHOSA-N
• XLogP: 6.39
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

The IUPAC name of 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 155978703) is 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

What is the SMILES notation for 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

The canonical SMILES for 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)C1CCC2(C)C(CC(O)C3C(C(C)(O)C/C=C/C(C)(C)OC)CCC32C)C1(C)CCC(=O)O.

What is the InChIKey of 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

The InChIKey is GLMOCXJPWUMDLX-GXDHUFHOSA-N. The full InChI is InChI=1S/C31H52O5/c1-20(2)21-11-17-29(6)24(28(21,5)16-13-25(33)34)19-23(32)26-22(12-18-30(26,29)7)31(8,35)15-10-14-27(3,4)36-9/h10,14,21-24,26,32,35H,1,11-13,15-19H2,2-9H3,(H,33,34)/b14-10+.

What are the key properties of 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 504.75 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 155978703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).