7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol

C15H28O4 — CID 163064172

IUPAC7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol
SMILESCC1CCC2C1CC(C(C)(O)CO)CC(O)C2(C)O
InChIInChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3
InChIKeyKFZFUCCFQQZMRH-UHFFFAOYSA-N
MW272.38 g/mol
LogP0.91
Rot. Bonds2

About 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol

7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol (PubChem CID 163064172) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol.

Molecular Properties

Compound Name7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol
PubChem CID163064172
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol
SMILESCC1CCC2C1CC(C(C)(O)CO)CC(O)C2(C)O
InChIInChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3
InChIKeyKFZFUCCFQQZMRH-UHFFFAOYSA-N
XLogP0.91
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol with MolForge

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Related Compounds

(1S,2S,4S)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
CID 101151712
(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 100915935
(1R,2R,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 10774556
(1S,3S,3aS,5R,8R,8aS)-5-(1,2-dihydroxypropan-2-yl)-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1,8-diol
CID 139584522
(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102190971
1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone
CID 11447439
(2S)-2-[4-(hydroxymethyl)cyclohexyl]propane-1,2-diol
CID 162960819
2-methyl-2-(3-methylcyclopentyl)propan-1-ol
CID 130126553
2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propane-1,2-diol;ethane
CID 143340528
(1R,3aS,4S,7R,8aR)-1,4-dimethyl-7-(6-methylhepta-1,5-dien-2-yl)-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
CID 162846564
(1R,3S,6S,7S,8R)-2,2,6-trimethyltricyclo[5.3.1.03,8]undecan-3-ol
CID 98047174
2-[(3R,5R,8R,8aR)-3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl]propane-1,2-diol
CID 71101587

Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol?
The IUPAC name of 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol (CID 163064172) is 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol.
What is the SMILES notation for 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol?
The canonical SMILES for 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol is CC1CCC2C1CC(C(C)(O)CO)CC(O)C2(C)O.
What is the InChIKey of 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol?
The InChIKey is KFZFUCCFQQZMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3.
What are the key properties of 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol?
7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol has a molecular weight of 272.38 g/mol, XLogP of 0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol is sourced from PubChem (CID 163064172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).