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

C22H38O3 — CID 75368757

IUPAC[5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate
SMILESC=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(C)=O
InChIInChI=1S/C22H38O3/c1-15(12-14-25-17(3)23)7-9-18-16(2)8-10-19-21(4,5)20(24)11-13-22(18,19)6/h15,18-20,24H,2,7-14H2,1,3-6H3
InChIKeyUXNQBRLSYUSFKW-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.13
Rot. Bonds6

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

[5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate (PubChem CID 75368757) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate.

Molecular Properties

Compound Name[5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate
PubChem CID75368757
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name[5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate
SMILESC=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(C)=O
InChIInChI=1S/C22H38O3/c1-15(12-14-25-17(3)23)7-9-18-16(2)8-10-19-21(4,5)20(24)11-13-22(18,19)6/h15,18-20,24H,2,7-14H2,1,3-6H3
InChIKeyUXNQBRLSYUSFKW-UHFFFAOYSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.13
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 [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate?
The IUPAC name of [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate (CID 75368757) is [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate.
What is the SMILES notation for [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate?
The canonical SMILES for [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate is C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(C)=O.
What is the InChIKey of [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate?
The InChIKey is UXNQBRLSYUSFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-15(12-14-25-17(3)23)7-9-18-16(2)8-10-19-21(4,5)20(24)11-13-22(18,19)6/h15,18-20,24H,2,7-14H2,1,3-6H3.
What are the key properties of [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate?
[5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate has a molecular weight of 350.54 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentyl] acetate is sourced from PubChem (CID 75368757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).