(4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C15H26O3 — CID 164611525

IUPAC(4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESC[C@H]1CCC(=O)[C@@]2(C)CC[C@H](C(C)(C)O)[C@H](O)[C@H]12
InChIInChI=1S/C15H26O3/c1-9-5-6-11(16)15(4)8-7-10(14(2,3)18)13(17)12(9)15/h9-10,12-13,17-18H,5-8H2,1-4H3/t9-,10-,12-,13-,15+/m0/s1
InChIKeyYBQPTIIKAUJAQC-KVUDVHCYSA-N
MW254.37 g/mol
LogP2.15
Rot. Bonds1

About (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 164611525) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID164611525
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESC[C@H]1CCC(=O)[C@@]2(C)CC[C@H](C(C)(C)O)[C@H](O)[C@H]12
InChIInChI=1S/C15H26O3/c1-9-5-6-11(16)15(4)8-7-10(14(2,3)18)13(17)12(9)15/h9-10,12-13,17-18H,5-8H2,1-4H3/t9-,10-,12-,13-,15+/m0/s1
InChIKeyYBQPTIIKAUJAQC-KVUDVHCYSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one with MolForge

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Related Compounds

(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 11322384
1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propan-2-one
CID 9971609
Diaporol D
CID 15098673
Diaporol B
CID 71453063
1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone
CID 10378845
(4R,4aS,7R,8aS)-7-hydroxy-4a,8,8-trimethyl-4-(4-methyl-3-oxopentyl)-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 122182594
cis-(4S,5S)-4-hydroxy-4-(2-hydroxyethyl)-3,3,5-trimethylcyclohexan-1-one
CID 10821909
(1S,2R,4aR,8R,8aS)-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
CID 14190817
trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one
CID 14587390
(4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 15226665
(1S,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 15601420
Uvidin D
CID 101293625

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 164611525) is (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is C[C@H]1CCC(=O)[C@@]2(C)CC[C@H](C(C)(C)O)[C@H](O)[C@H]12.
What is the InChIKey of (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is YBQPTIIKAUJAQC-KVUDVHCYSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-5-6-11(16)15(4)8-7-10(14(2,3)18)13(17)12(9)15/h9-10,12-13,17-18H,5-8H2,1-4H3/t9-,10-,12-,13-,15+/m0/s1.
What are the key properties of (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5R,6S,8aS)-5-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 164611525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).