[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate

C17H28O2 — CID 10491891

IUPAC[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C17H28O2/c1-12-7-8-15-16(3,4)9-6-10-17(15,5)14(12)11-19-13(2)18/h14-15H,1,6-11H2,2-5H3/t14-,15-,17+/m0/s1
InChIKeyGQKPZEYFVCLAHT-YQQAZPJKSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds2

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

[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (PubChem CID 10491891) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
PubChem CID10491891
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C17H28O2/c1-12-7-8-15-16(3,4)9-6-10-17(15,5)14(12)11-19-13(2)18/h14-15H,1,6-11H2,2-5H3/t14-,15-,17+/m0/s1
InChIKeyGQKPZEYFVCLAHT-YQQAZPJKSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (CID 10491891) is [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The InChIKey is GQKPZEYFVCLAHT-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H28O2/c1-12-7-8-15-16(3,4)9-6-10-17(15,5)14(12)11-19-13(2)18/h14-15H,1,6-11H2,2-5H3/t14-,15-,17+/m0/s1.
What are the key properties of [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 10491891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).