methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C21H32O2 — CID 11726842

About methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11726842) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 11726842
• Molecular Formula: C21H32O2
• Molecular Weight: 316.49 g/mol
• Exact Mass: 316.24
• IUPAC Name: methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES: C=C/C(C)=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC
• InChI: InChI=1S/C21H32O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18+,20+,21-/m0/s1
• InChIKey: WYJKGKPQXWDIQP-RBZLIJQHSA-N
• XLogP: 5.46
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11726842) is methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C/C(C)=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC.

What is the InChIKey of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The InChIKey is WYJKGKPQXWDIQP-RBZLIJQHSA-N. The full InChI is InChI=1S/C21H32O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18+,20+,21-/m0/s1.

What are the key properties of methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11726842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).