6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol

C15H26O3 — CID 72978795

IUPAC6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol
SMILESCC(C)(O)C1CCC2(C)C(O)C=CC(C)(O)C2C1
InChIInChI=1S/C15H26O3/c1-13(2,17)10-5-7-14(3)11(9-10)15(4,18)8-6-12(14)16/h6,8,10-12,16-18H,5,7,9H2,1-4H3
InChIKeyZUGMWWYPPKHNEU-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol

6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol (PubChem CID 72978795) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol.

Molecular Properties

Compound Name6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol
PubChem CID72978795
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol
SMILESCC(C)(O)C1CCC2(C)C(O)C=CC(C)(O)C2C1
InChIInChI=1S/C15H26O3/c1-13(2,17)10-5-7-14(3)11(9-10)15(4,18)8-6-12(14)16/h6,8,10-12,16-18H,5,7,9H2,1-4H3
InChIKeyZUGMWWYPPKHNEU-UHFFFAOYSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol
CID 130152102
(1R,4aR,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 15560415
(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
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
(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
(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24799334
2-[4-ethenyl-3-(2-hydroxypropan-2-yl)-4-methylcyclohexyl]propan-2-ol
CID 163027989
2-[[4-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85259863
2-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propan-2-ol
CID 44559303
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
CID 86333734
(1S,4R,4aS,5S,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 90838140
(1S,2S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohexan-1-ol
CID 40512915

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol?
The IUPAC name of 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol (CID 72978795) is 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol.
What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol?
The canonical SMILES for 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol is CC(C)(O)C1CCC2(C)C(O)C=CC(C)(O)C2C1.
What is the InChIKey of 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol?
The InChIKey is ZUGMWWYPPKHNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2,17)10-5-7-14(3)11(9-10)15(4,18)8-6-12(14)16/h6,8,10-12,16-18H,5,7,9H2,1-4H3.
What are the key properties of 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol?
6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol is sourced from PubChem (CID 72978795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).