4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one

C21H32O3 — CID 56951315

IUPAC4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(OC)OC1=O
InChIInChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h13,16-18H,1,6-12H2,2-5H3/t16-,17-,18?,21+/m0/s1
InChIKeyOPJKPDMXOSUANW-HJRJXYFPSA-N
MW332.48 g/mol
LogP5.02
Rot. Bonds4

About 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one

4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one (PubChem CID 56951315) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
PubChem CID56951315
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(OC)OC1=O
InChIInChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h13,16-18H,1,6-12H2,2-5H3/t16-,17-,18?,21+/m0/s1
InChIKeyOPJKPDMXOSUANW-HJRJXYFPSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The IUPAC name of 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one (CID 56951315) is 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(OC)OC1=O.
What is the InChIKey of 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
The InChIKey is OPJKPDMXOSUANW-HJRJXYFPSA-N. The full InChI is InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h13,16-18H,1,6-12H2,2-5H3/t16-,17-,18?,21+/m0/s1.
What are the key properties of 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one?
4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one has a molecular weight of 332.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one is sourced from PubChem (CID 56951315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).