methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate

C27H44O4 — CID 166720246

About methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate

methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate (PubChem CID 166720246) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate
• PubChem CID: 166720246
• Molecular Formula: C27H44O4
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.32
• IUPAC Name: methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate
• SMILES: COC(=O)C[C@@H](C)[C@H]1CCC[C@]1(C)CCC1C(C)CC=C2C[C@@H](OC(C)=O)CC[C@@]21C
• InChI: InChI=1S/C27H44O4/c1-18-9-10-21-17-22(31-20(3)28)11-15-27(21,5)24(18)12-14-26(4)13-7-8-23(26)19(2)16-25(29)30-6/h10,18-19,22-24H,7-9,11-17H2,1-6H3/t18?,19-,22+,23-,24?,26-,27+/m1/s1
• InChIKey: HRONYILATIVXES-LTXLRQGQSA-N
• XLogP: 6.48
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	6.48
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 methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate?

The IUPAC name of methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate (CID 166720246) is methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate.

What is the SMILES notation for methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate?

The canonical SMILES for methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate is COC(=O)C[C@@H](C)[C@H]1CCC[C@]1(C)CCC1C(C)CC=C2C[C@@H](OC(C)=O)CC[C@@]21C.

What is the InChIKey of methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate?

The InChIKey is HRONYILATIVXES-LTXLRQGQSA-N. The full InChI is InChI=1S/C27H44O4/c1-18-9-10-21-17-22(31-20(3)28)11-15-27(21,5)24(18)12-14-26(4)13-7-8-23(26)19(2)16-25(29)30-6/h10,18-19,22-24H,7-9,11-17H2,1-6H3/t18?,19-,22+,23-,24?,26-,27+/m1/s1.

What are the key properties of methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate?

methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate has a molecular weight of 432.65 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate is sourced from PubChem (CID 166720246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).