methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate

C21H28O3 — CID 162868126

IUPACmethyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1=CCCC2C(=CCC(C)C2(C)CCc2ccoc2)C1
InChIInChI=1S/C21H28O3/c1-15-7-8-17-13-18(20(22)23-3)5-4-6-19(17)21(15,2)11-9-16-10-12-24-14-16/h5,8,10,12,14-15,19H,4,6-7,9,11,13H2,1-3H3
InChIKeyCZVZMXDHIOAILF-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.08
Rot. Bonds4

About methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate

methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate (PubChem CID 162868126) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate
PubChem CID162868126
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1=CCCC2C(=CCC(C)C2(C)CCc2ccoc2)C1
InChIInChI=1S/C21H28O3/c1-15-7-8-17-13-18(20(22)23-3)5-4-6-19(17)21(15,2)11-9-16-10-12-24-14-16/h5,8,10,12,14-15,19H,4,6-7,9,11,13H2,1-3H3
InChIKeyCZVZMXDHIOAILF-UHFFFAOYSA-N
XLogP5.08
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate?
The IUPAC name of methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate (CID 162868126) is methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate.
What is the SMILES notation for methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate?
The canonical SMILES for methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate is COC(=O)C1=CCCC2C(=CCC(C)C2(C)CCc2ccoc2)C1.
What is the InChIKey of methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate?
The InChIKey is CZVZMXDHIOAILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-15-7-8-17-13-18(20(22)23-3)5-4-6-19(17)21(15,2)11-9-16-10-12-24-14-16/h5,8,10,12,14-15,19H,4,6-7,9,11,13H2,1-3H3.
What are the key properties of methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate?
methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,5,8,9,9a-hexahydrobenzo[7]annulene-6-carboxylate is sourced from PubChem (CID 162868126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).