[(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate

C21H28O3 — CID 102024978

IUPAC[(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate
SMILESCOc1ccc([C@]2(C)CC3=CC[C@H](OC(C)=O)[C@H]3C(C)(C)C2)cc1
InChIInChI=1S/C21H28O3/c1-14(22)24-18-11-6-15-12-21(4,13-20(2,3)19(15)18)16-7-9-17(23-5)10-8-16/h6-10,18-19H,11-13H2,1-5H3/t18-,19-,21+/m0/s1
InChIKeyXHFLLYRVVVSTQW-IRFCIJBXSA-N
MW328.45 g/mol
LogP4.65
Rot. Bonds3

About [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate

[(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate (PubChem CID 102024978) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate
PubChem CID102024978
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name[(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate
SMILESCOc1ccc([C@]2(C)CC3=CC[C@H](OC(C)=O)[C@H]3C(C)(C)C2)cc1
InChIInChI=1S/C21H28O3/c1-14(22)24-18-11-6-15-12-21(4,13-20(2,3)19(15)18)16-7-9-17(23-5)10-8-16/h6-10,18-19H,11-13H2,1-5H3/t18-,19-,21+/m0/s1
InChIKeyXHFLLYRVVVSTQW-IRFCIJBXSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.65
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)-7,7-dimethyl-1,2,4,5,6,7a-hexahydroinden-1-yl] acetate
CID 102024983
1-methoxy-4-(1,3,4-trimethylcyclopent-3-en-1-yl)benzene
CID 10965945
[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate
CID 22899840
[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
CID 23403218
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
1-(1,2-dimethyl-2-prop-1-en-2-ylcyclopropyl)-4-methoxybenzene
CID 11063852
1-(4-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000749
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
CID 169100342
(1R,5R)-1-(4-methoxyphenyl)-5-methylbicyclo[3.1.0]hexan-3-one
CID 132839320
1-methoxy-4-(1,3,3,5-tetramethylcyclohexyl)benzene
CID 20692114

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate?
The IUPAC name of [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate (CID 102024978) is [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate.
What is the SMILES notation for [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate?
The canonical SMILES for [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate is COc1ccc([C@]2(C)CC3=CC[C@H](OC(C)=O)[C@H]3C(C)(C)C2)cc1.
What is the InChIKey of [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate?
The InChIKey is XHFLLYRVVVSTQW-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H28O3/c1-14(22)24-18-11-6-15-12-21(4,13-20(2,3)19(15)18)16-7-9-17(23-5)10-8-16/h6-10,18-19H,11-13H2,1-5H3/t18-,19-,21+/m0/s1.
What are the key properties of [(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate?
[(1S,5S,7aS)-5-(4-methoxyphenyl)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate has a molecular weight of 328.45 g/mol, XLogP of 4.65, 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)-5,7,7-trimethyl-2,4,6,7a-tetrahydro-1H-inden-1-yl] acetate is sourced from PubChem (CID 102024978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).