1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one

C16H26O2 — CID 91494007

IUPAC1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one
SMILESCOC12CC(C(=O)C(C)C)CC1(C)CCC=C2C
InChIInChI=1S/C16H26O2/c1-11(2)14(17)13-9-15(4)8-6-7-12(3)16(15,10-13)18-5/h7,11,13H,6,8-10H2,1-5H3
InChIKeyNFLPZASDKDDRKL-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds3

About 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one

1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one (PubChem CID 91494007) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one
PubChem CID91494007
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one
SMILESCOC12CC(C(=O)C(C)C)CC1(C)CCC=C2C
InChIInChI=1S/C16H26O2/c1-11(2)14(17)13-9-15(4)8-6-7-12(3)16(15,10-13)18-5/h7,11,13H,6,8-10H2,1-5H3
InChIKeyNFLPZASDKDDRKL-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one with MolForge

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Related Compounds

(1R,3S,6R,7R,10S)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
CID 163189185
(1S,3R,7S,9Z,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,9-dien-2-one
CID 10734222
(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one
CID 11218041
(1R,3aS,7aR)-3a-methoxy-5,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-1H-indene-1-carbaldehyde
CID 134858502
(1S,3S,6R,7S,10S)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
CID 90662691
Divarinone
CID 6712174
(1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59934803
4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione
CID 70990920
6-Hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
CID 3744654
(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione
CID 10519619
4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one
CID 11150143
(1S,3R,6S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
CID 23427204

Frequently Asked Questions

What is the IUPAC name of 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one (CID 91494007) is 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one is COC12CC(C(=O)C(C)C)CC1(C)CCC=C2C.
What is the InChIKey of 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one?
The InChIKey is NFLPZASDKDDRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11(2)14(17)13-9-15(4)8-6-7-12(3)16(15,10-13)18-5/h7,11,13H,6,8-10H2,1-5H3.
What are the key properties of 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one?
1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one has a molecular weight of 250.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 91494007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).