(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one

C17H26O — CID 59842309

IUPAC(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC(C)C1CCC2=CC(=O)C=C[C@]2(C)C1C(C)C
InChIInChI=1S/C17H26O/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h8-12,15-16H,6-7H2,1-5H3/t15?,16?,17-/m0/s1
InChIKeyIXOYROCCCCPOKU-JCYILVPMSA-N
MW246.39 g/mol
LogP4.40
Rot. Bonds2

About (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one

(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one (PubChem CID 59842309) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one
PubChem CID59842309
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one
SMILESCC(C)C1CCC2=CC(=O)C=C[C@]2(C)C1C(C)C
InChIInChI=1S/C17H26O/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h8-12,15-16H,6-7H2,1-5H3/t15?,16?,17-/m0/s1
InChIKeyIXOYROCCCCPOKU-JCYILVPMSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
(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
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70500633
(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
5-butyl-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 70995371
(4aR,4bS,10aR,10bR,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
CID 124541022
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 10991028
12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 13316764
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(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

Frequently Asked Questions

What is the IUPAC name of (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one?
The IUPAC name of (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one (CID 59842309) is (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one is CC(C)C1CCC2=CC(=O)C=C[C@]2(C)C1C(C)C.
What is the InChIKey of (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one?
The InChIKey is IXOYROCCCCPOKU-JCYILVPMSA-N. The full InChI is InChI=1S/C17H26O/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h8-12,15-16H,6-7H2,1-5H3/t15?,16?,17-/m0/s1.
What are the key properties of (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one?
(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one is sourced from PubChem (CID 59842309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).