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

C15H24O3 — CID 10444938

IUPAC(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC1=C2C[C@H](C(C)(C)O)[C@H](O)C[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1
InChIKeyZLDODTPRRLQGHP-LGYCOIBBSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

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

(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 10444938) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID10444938
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCC1=C2C[C@H](C(C)(C)O)[C@H](O)C[C@H](C)[C@H]2CC1=O
InChIInChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1
InChIKeyZLDODTPRRLQGHP-LGYCOIBBSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 46211177
Hydroxycolorenone
CID 11447720
(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulene-5-carboxylic acid
CID 118711726
(3S,5S,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
CID 16681442
(1R,4S,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 44423036
Cyperusol B2
CID 11310916
Cyperusol B1
CID 11368366
2-[(5S,6R,8S,8aR)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate
CID 45102165
1beta-Hydroxytorilolone
CID 45102166
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
Hydroxyisopatchoulenone
CID 442378
(6R,8S,8aS)-6-hydroxy-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 101643015

Frequently Asked Questions

What is the IUPAC name of (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The IUPAC name of (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (CID 10444938) is (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.
What is the SMILES notation for (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The canonical SMILES for (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is CC1=C2C[C@H](C(C)(C)O)[C@H](O)C[C@H](C)[C@H]2CC1=O.
What is the InChIKey of (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The InChIKey is ZLDODTPRRLQGHP-LGYCOIBBSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1.
What are the key properties of (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
(5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 10444938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).