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

C31H46O5 — CID 162938225

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

(2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid (PubChem CID 162938225) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
• PubChem CID: 162938225
• Molecular Formula: C31H46O5
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33
• IUPAC Name: (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
• SMILES: C=C[C@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC
• InChI: InChI=1S/C31H46O5/c1-9-21-11-13-24-23(29(21,5)16-15-26(33)36-8)14-17-30(6)27(25(32)18-31(24,30)7)22(28(34)35)12-10-20(4)19(2)3/h9,13-14,19,21-22,25,27,32H,1,4,10-12,15-18H2,2-3,5-8H3,(H,34,35)/t21-,22+,25+,27-,29-,30+,31-/m0/s1
• InChIKey: RCEWILKNRUPQQS-VWJPDWQNSA-N
• XLogP: 6.49
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
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 (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid?

The IUPAC name of (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid (CID 162938225) is (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid.

What is the SMILES notation for (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid?

The canonical SMILES for (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid is C=C[C@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC.

What is the InChIKey of (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid?

The InChIKey is RCEWILKNRUPQQS-VWJPDWQNSA-N. The full InChI is InChI=1S/C31H46O5/c1-9-21-11-13-24-23(29(21,5)16-15-26(33)36-8)14-17-30(6)27(25(32)18-31(24,30)7)22(28(34)35)12-10-20(4)19(2)3/h9,13-14,19,21-22,25,27,32H,1,4,10-12,15-18H2,2-3,5-8H3,(H,34,35)/t21-,22+,25+,27-,29-,30+,31-/m0/s1.

What are the key properties of (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid?

(2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid has a molecular weight of 498.70 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-7-ethenyl-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid is sourced from PubChem (CID 162938225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).