[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate

C15H24O3 — CID 143727779

IUPAC[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@]2(C)C(C(C)CO)=CCC12
InChIInChI=1S/C15H24O3/c1-10(9-16)12-6-7-13-14(18-11(2)17)5-4-8-15(12,13)3/h6,10,13-14,16H,4-5,7-9H2,1-3H3/t10?,13?,14-,15+/m0/s1
InChIKeyAKRDWFNRBMYCPK-IENUVNBVSA-N
MW252.35 g/mol
LogP2.68
Rot. Bonds3

About [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate

[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate (PubChem CID 143727779) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
PubChem CID143727779
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@]2(C)C(C(C)CO)=CCC12
InChIInChI=1S/C15H24O3/c1-10(9-16)12-6-7-13-14(18-11(2)17)5-4-8-15(12,13)3/h6,10,13-14,16H,4-5,7-9H2,1-3H3/t10?,13?,14-,15+/m0/s1
InChIKeyAKRDWFNRBMYCPK-IENUVNBVSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,7aS)-7a-methyl-1-[(2S)-1-oxopropan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 10800694
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
6-[(3aS,4R,7aR)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-1-ol
CID 57137700
(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 118545539
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10600533
6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598316
(3aR,4S,7aS)-1-[(2S)-1-(2,2-dimethylpropoxy)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 70880079
(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
CID 59087057
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665

Frequently Asked Questions

What is the IUPAC name of [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The IUPAC name of [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate (CID 143727779) is [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate.
What is the SMILES notation for [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The canonical SMILES for [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate is CC(=O)O[C@H]1CCC[C@]2(C)C(C(C)CO)=CCC12.
What is the InChIKey of [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The InChIKey is AKRDWFNRBMYCPK-IENUVNBVSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(9-16)12-6-7-13-14(18-11(2)17)5-4-8-15(12,13)3/h6,10,13-14,16H,4-5,7-9H2,1-3H3/t10?,13?,14-,15+/m0/s1.
What are the key properties of [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate has a molecular weight of 252.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate is sourced from PubChem (CID 143727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).