(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one

C13H18O — CID 15882108

IUPAC(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1CCC2=CC(=O)C=C[C@]2(C)C1C
InChIInChI=1S/C13H18O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h6-10H,4-5H2,1-3H3/t9?,10?,13-/m1/s1
InChIKeyNVIMKYPMFRWNPV-SRHKJQAYSA-N
MW190.29 g/mol
LogP3.12
Rot. Bonds

About (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one

(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 15882108) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID15882108
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC1CCC2=CC(=O)C=C[C@]2(C)C1C
InChIInChI=1S/C13H18O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h6-10H,4-5H2,1-3H3/t9?,10?,13-/m1/s1
InChIKeyNVIMKYPMFRWNPV-SRHKJQAYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-butyl-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 70995371
(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one
CID 59842309
4a,5,6,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 59942605
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione
CID 145003611
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166122
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(8R,9S,10R,12R,13R,14S)-12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 21122715

Frequently Asked Questions

What is the IUPAC name of (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one (CID 15882108) is (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one is CC1CCC2=CC(=O)C=C[C@]2(C)C1C.
What is the InChIKey of (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is NVIMKYPMFRWNPV-SRHKJQAYSA-N. The full InChI is InChI=1S/C13H18O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h6-10H,4-5H2,1-3H3/t9?,10?,13-/m1/s1.
What are the key properties of (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one?
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 15882108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).