(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C12H18O — CID 12704992

IUPAC(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CCCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C12H18O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h8-9H,3-7H2,1-2H3/t9-,12-/m1/s1
InChIKeyISBAIEHOYPJLFM-BXKDBHETSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds

About (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 12704992) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID12704992
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CCCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C12H18O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h8-9H,3-7H2,1-2H3/t9-,12-/m1/s1
InChIKeyISBAIEHOYPJLFM-BXKDBHETSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(1S,2R,10R,14R,15S)-14-hydroxy-2,15-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
CID 102071483
1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 85106774
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 12704992) is (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@@H]1CCCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is ISBAIEHOYPJLFM-BXKDBHETSA-N. The full InChI is InChI=1S/C12H18O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h8-9H,3-7H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 178.28 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 12704992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).