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

C29H35ClO5 — CID 5113177

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

methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 5113177) has the molecular formula C29H35ClO5 and a molecular weight of 499.05 g/mol. Its IUPAC name is methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 5113177
• Molecular Formula: C29H35ClO5
• Molecular Weight: 499.05 g/mol
• Exact Mass: 498.22
• IUPAC Name: methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-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(Cl)cc1
• InChI: InChI=1S/C29H35ClO5/c1-19-6-13-25-28(2,15-5-16-29(25,3)27(32)33-4)23(19)12-9-20-14-17-34-24(20)18-35-26(31)21-7-10-22(30)11-8-21/h7-8,10-11,14,17,23,25H,1,5-6,9,12-13,15-16,18H2,2-4H3
• InChIKey: GWRGBUFHKHVTFS-UHFFFAOYSA-N
• XLogP: 7.17
• 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	499.05
LogP ≤ 5	7.17
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 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 5113177) is methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

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

The canonical SMILES for methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-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(Cl)cc1.

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

The InChIKey is GWRGBUFHKHVTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClO5/c1-19-6-13-25-28(2,15-5-16-29(25,3)27(32)33-4)23(19)12-9-20-14-17-34-24(20)18-35-26(31)21-7-10-22(30)11-8-21/h7-8,10-11,14,17,23,25H,1,5-6,9,12-13,15-16,18H2,2-4H3.

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

methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 499.05 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 5113177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).