methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C30H38O5 — CID 3717643

About methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 3717643) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 3717643
• Molecular Formula: C30H38O5
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.27
• IUPAC Name: methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES: C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCc1ccoc1COC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H38O5/c1-20-7-10-23(11-8-20)27(31)35-19-25-22(15-18-34-25)12-13-24-21(2)9-14-26-29(24,3)16-6-17-30(26,4)28(32)33-5/h7-8,10-11,15,18,24,26H,2,6,9,12-14,16-17,19H2,1,3-5H3
• InChIKey: PIGONDGFOLZMGF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 3717643) is methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCc1ccoc1COC(=O)c1ccc(C)cc1.

What is the InChIKey of methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The InChIKey is PIGONDGFOLZMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5/c1-20-7-10-23(11-8-20)27(31)35-19-25-22(15-18-34-25)12-13-24-21(2)9-14-26-29(24,3)16-6-17-30(26,4)28(32)33-5/h7-8,10-11,15,18,24,26H,2,6,9,12-14,16-17,19H2,1,3-5H3.

What are the key properties of methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 3717643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).