Dimethyl poricoate C

C₃₃H₅₀O₄ — CID 51042624

About Dimethyl poricoate C

Dimethyl poricoate C (PubChem CID 51042624) has the molecular formula C₃₃H₅₀O₄ and a molecular weight of 510.76 g/mol. Its IUPAC name is methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate.

Molecular Properties

• Compound Name: Dimethyl poricoate C
• PubChem CID: 51042624
• Molecular Formula: C₃₃H₅₀O₄
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.37
• IUPAC Name: methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate
• SMILES: C=C(CC[C@@H](C(=O)OC)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OC)C3=CC[C@]12C)C(C)C
• InChI: InChI=1S/C33H50O4/c1-21(2)23(5)11-12-24(30(35)37-10)26-15-19-33(8)28-14-13-25(22(3)4)31(6,18-17-29(34)36-9)27(28)16-20-32(26,33)7/h14,16,21,24-26H,3,5,11-13,15,17-20H2,1-2,4,6-10H3/t24-,25+,26-,31+,32-,33+/m1/s1
• InChIKey: NDOHRVMLLLVSCS-DBJVCEQOSA-N
• XLogP: 8.00
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
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 Dimethyl poricoate C?

The IUPAC name of Dimethyl poricoate C (CID 51042624) is methyl (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate.

What is the SMILES notation for Dimethyl poricoate C?

The canonical SMILES for Dimethyl poricoate C is C=C(CC[C@@H](C(=O)OC)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OC)C3=CC[C@]12C)C(C)C.

What is the InChIKey of Dimethyl poricoate C?

The InChIKey is NDOHRVMLLLVSCS-DBJVCEQOSA-N. The full InChI is InChI=1S/C33H50O4/c1-21(2)23(5)11-12-24(30(35)37-10)26-15-19-33(8)28-14-13-25(22(3)4)31(6,18-17-29(34)36-9)27(28)16-20-32(26,33)7/h14,16,21,24-26H,3,5,11-13,15,17-20H2,1-2,4,6-10H3/t24-,25+,26-,31+,32-,33+/m1/s1.

What are the key properties of Dimethyl poricoate C?

Dimethyl poricoate C has a molecular weight of 510.76 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl poricoate C is sourced from PubChem (CID 51042624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51042624 — identifiers, structure, computed properties (public domain)

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