(3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one

C16H22O — CID 10955384

IUPAC(3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESCC1=C(C2=CC(=O)[C@H]3CCC[C@@]3(C)C2)CCC1
InChIInChI=1S/C16H22O/c1-11-5-3-6-13(11)12-9-15(17)14-7-4-8-16(14,2)10-12/h9,14H,3-8,10H2,1-2H3/t14-,16+/m1/s1
InChIKeyPLIDRWSQRAWWKT-ZBFHGGJFSA-N
MW230.35 g/mol
LogP4.19
Rot. Bonds1

About (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one

(3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one (PubChem CID 10955384) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one
PubChem CID10955384
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESCC1=C(C2=CC(=O)[C@H]3CCC[C@@]3(C)C2)CCC1
InChIInChI=1S/C16H22O/c1-11-5-3-6-13(11)12-9-15(17)14-7-4-8-16(14,2)10-12/h9,14H,3-8,10H2,1-2H3/t14-,16+/m1/s1
InChIKeyPLIDRWSQRAWWKT-ZBFHGGJFSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one with MolForge

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Related Compounds

3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
CID 100969318
tricyclo[6.3.0.01,5]undec-7-en-6-one
CID 13352001
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
(8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54181524
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
(3aR,7aS)-5,7a-dimethyl-4-prop-1-enyl-1,2,3,3a,6,7-hexahydroindene
CID 91595763
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
4a,8-dimethyl-3,4,5,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 162866952
(5S)-1-methylbicyclo[3.2.0]heptane
CID 142053045
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 12769530

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one?
The IUPAC name of (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one (CID 10955384) is (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one is CC1=C(C2=CC(=O)[C@H]3CCC[C@@]3(C)C2)CCC1.
What is the InChIKey of (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one?
The InChIKey is PLIDRWSQRAWWKT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22O/c1-11-5-3-6-13(11)12-9-15(17)14-7-4-8-16(14,2)10-12/h9,14H,3-8,10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one?
(3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one has a molecular weight of 230.35 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 10955384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).