(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one

C11H18O — CID 155116057

IUPAC(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
SMILESCC1(C)CC[C@@]2(C)CCC(=O)C12
InChIInChI=1S/C11H18O/c1-10(2)6-7-11(3)5-4-8(12)9(10)11/h9H,4-7H2,1-3H3/t9?,11-/m1/s1
InChIKeyVFRXUHGKZGDITM-HCCKASOXSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

About (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one

(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one (PubChem CID 155116057) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
PubChem CID155116057
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
SMILESCC1(C)CC[C@@]2(C)CCC(=O)C12
InChIInChI=1S/C11H18O/c1-10(2)6-7-11(3)5-4-8(12)9(10)11/h9H,4-7H2,1-3H3/t9?,11-/m1/s1
InChIKeyVFRXUHGKZGDITM-HCCKASOXSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968
(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
CID 102511334
2,3,3-trimethylcyclopentan-1-one
CID 12842713
(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130762291
(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
CID 131856739
trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one
CID 131008363
(1R,6R)-6,10,10-trimethyltricyclo[4.4.0.01,5]decan-4-one
CID 135041682
(1R,4aR,7R,8aS)-7-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one
CID 156582660
(1R,2R,5S,8R)-2,5,9,9-tetramethyltricyclo[6.3.0.01,5]undecane-3,7-dione
CID 10537672
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327
(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 11030167

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one (CID 155116057) is (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one is CC1(C)CC[C@@]2(C)CCC(=O)C12.
What is the InChIKey of (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one?
The InChIKey is VFRXUHGKZGDITM-HCCKASOXSA-N. The full InChI is InChI=1S/C11H18O/c1-10(2)6-7-11(3)5-4-8(12)9(10)11/h9H,4-7H2,1-3H3/t9?,11-/m1/s1.
What are the key properties of (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one?
(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 155116057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).