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

C17H28O3 — CID 10582528

IUPAC[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
SMILESC=C1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C17H28O3/c1-11-6-7-14-16(3,4)15(19)8-9-17(14,5)13(11)10-20-12(2)18/h13-15,19H,1,6-10H2,2-5H3/t13-,14?,15-,17+/m0/s1
InChIKeyDODNAIHZGXRZCM-FMZLQNGASA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds2

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

[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (PubChem CID 10582528) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
PubChem CID10582528
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
SMILESC=C1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C17H28O3/c1-11-6-7-14-16(3,4)15(19)8-9-17(14,5)13(11)10-20-12(2)18/h13-15,19H,1,6-10H2,2-5H3/t13-,14?,15-,17+/m0/s1
InChIKeyDODNAIHZGXRZCM-FMZLQNGASA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 [(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (CID 10582528) is [(1S,6S,8aS)-6-hydroxy-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,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is C=C1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The InChIKey is DODNAIHZGXRZCM-FMZLQNGASA-N. The full InChI is InChI=1S/C17H28O3/c1-11-6-7-14-16(3,4)15(19)8-9-17(14,5)13(11)10-20-12(2)18/h13-15,19H,1,6-10H2,2-5H3/t13-,14?,15-,17+/m0/s1.
What are the key properties of [(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 10582528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).