[(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate

C20H26O3 — CID 102024983

IUPAC[(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate
SMILESCOc1ccc([C@@H]2CC3=CC[C@H](OC(C)=O)[C@H]3C(C)(C)C2)cc1
InChIInChI=1S/C20H26O3/c1-13(21)23-18-10-7-15-11-16(12-20(2,3)19(15)18)14-5-8-17(22-4)9-6-14/h5-9,16,18-19H,10-12H2,1-4H3/t16-,18+,19+/m1/s1
InChIKeyKVEYYCIIJJJHKV-NEWSRXKRSA-N
MW314.43 g/mol
LogP4.48
Rot. Bonds3

About [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate

[(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate (PubChem CID 102024983) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate
PubChem CID102024983
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name[(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate
SMILESCOc1ccc([C@@H]2CC3=CC[C@H](OC(C)=O)[C@H]3C(C)(C)C2)cc1
InChIInChI=1S/C20H26O3/c1-13(21)23-18-10-7-15-11-16(12-20(2,3)19(15)18)14-5-8-17(22-4)9-6-14/h5-9,16,18-19H,10-12H2,1-4H3/t16-,18+,19+/m1/s1
InChIKeyKVEYYCIIJJJHKV-NEWSRXKRSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate
CID 102024978
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
CID 169100342
3-(4-methoxyphenyl)cyclopentan-1-one
CID 14090910
[(2R,3R)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10756490
4-(4-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 18361933
(4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylic acid
CID 86325180
1-(4,4-dimethylcyclohexyl)-4-methoxybenzene
CID 18414650
2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylic acid
CID 118109007
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate?
The IUPAC name of [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate (CID 102024983) is [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate.
What is the SMILES notation for [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate?
The canonical SMILES for [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate is COc1ccc([C@@H]2CC3=CC[C@H](OC(C)=O)[C@H]3C(C)(C)C2)cc1.
What is the InChIKey of [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate?
The InChIKey is KVEYYCIIJJJHKV-NEWSRXKRSA-N. The full InChI is InChI=1S/C20H26O3/c1-13(21)23-18-10-7-15-11-16(12-20(2,3)19(15)18)14-5-8-17(22-4)9-6-14/h5-9,16,18-19H,10-12H2,1-4H3/t16-,18+,19+/m1/s1.
What are the key properties of [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate?
[(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate has a molecular weight of 314.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7aS)-5-(4-methoxyphenyl)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate is sourced from PubChem (CID 102024983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).