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

C15H26O3 — CID 162865174

IUPAC(1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@]2(C)[C@@H](O)C[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O3/c1-9-11-7-10(14(2,3)18)8-13(17)15(11,4)6-5-12(9)16/h9-11,13,17-18H,5-8H2,1-4H3/t9-,10+,11+,13+,15+/m1/s1
InChIKeyWRFQQRDGCBXBGO-NEQUNRTCSA-N
MW254.37 g/mol
LogP2.15
Rot. Bonds1

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

(1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 162865174) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID162865174
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@]2(C)[C@@H](O)C[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O3/c1-9-11-7-10(14(2,3)18)8-13(17)15(11,4)6-5-12(9)16/h9-11,13,17-18H,5-8H2,1-4H3/t9-,10+,11+,13+,15+/m1/s1
InChIKeyWRFQQRDGCBXBGO-NEQUNRTCSA-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 (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one with MolForge

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Related Compounds

(1R,4aR,5R,8aR)-5-hydroxy-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130770333
5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 163044596
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
(1R,3S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,3-diol
CID 14805263
(3S,3aR,5R,8R,8aS)-8-hydroxy-8-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-3-methyl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 11129379
(1S,2R,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 10490251
(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10944021
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
CID 10945387
cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol
CID 121423126

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 162865174) is (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is C[C@H]1C(=O)CC[C@]2(C)[C@@H](O)C[C@@H](C(C)(C)O)C[C@@H]12.
What is the InChIKey of (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is WRFQQRDGCBXBGO-NEQUNRTCSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-11-7-10(14(2,3)18)8-13(17)15(11,4)6-5-12(9)16/h9-11,13,17-18H,5-8H2,1-4H3/t9-,10+,11+,13+,15+/m1/s1.
What are the key properties of (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-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 (1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 162865174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).