(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one

C15H24O2 — CID 164628195

IUPAC(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
SMILESC[C@H]1CCC(=O)[C@@]2(C)CCC(C(C)(C)O)=C[C@H]12
InChIInChI=1S/C15H24O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h9-10,12,17H,5-8H2,1-4H3/t10-,12+,15-/m0/s1
InChIKeyMUNFUBAQBLERNQ-NVBFEUDRSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one

(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one (PubChem CID 164628195) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
PubChem CID164628195
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
SMILESC[C@H]1CCC(=O)[C@@]2(C)CCC(C(C)(C)O)=C[C@H]12
InChIInChI=1S/C15H24O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h9-10,12,17H,5-8H2,1-4H3/t10-,12+,15-/m0/s1
InChIKeyMUNFUBAQBLERNQ-NVBFEUDRSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol
CID 162849807
2-(3-methylcyclohexen-1-yl)propan-2-ol
CID 91748538
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 102519765
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
CID 10920759
(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 155461129
(3S,6R,8R,9S,10R,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 15341083
(4S,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 24816379
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130029475

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one?
The IUPAC name of (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one (CID 164628195) is (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one is C[C@H]1CCC(=O)[C@@]2(C)CCC(C(C)(C)O)=C[C@H]12.
What is the InChIKey of (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one?
The InChIKey is MUNFUBAQBLERNQ-NVBFEUDRSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h9-10,12,17H,5-8H2,1-4H3/t10-,12+,15-/m0/s1.
What are the key properties of (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one?
(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 164628195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).