(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

C15H28O4 — CID 90838140

IUPAC(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
SMILESCC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]([C@H]1O)[C@](C)(O)CC[C@@H]2O
InChIInChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)10(16)6-8-15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3/t9-,10+,11+,12-,14+,15-/m1/s1
InChIKeyXGAMXCSBESKVCD-NBVFDPJVSA-N
MW272.38 g/mol
LogP1.06
Rot. Bonds1

About (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

(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 (PubChem CID 90838140) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90838140
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(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
SMILESCC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]([C@H]1O)[C@](C)(O)CC[C@@H]2O
InChIInChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)10(16)6-8-15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3/t9-,10+,11+,12-,14+,15-/m1/s1
InChIKeyXGAMXCSBESKVCD-NBVFDPJVSA-N
XLogP1.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(1R,2R,4aR,5R,8S,8aS)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162910455
(1S,2R,4aR,8R,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
CID 10038055
6-[[5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]peroxy]-2-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 163098478
(1R,4S,4aS,5R,6S,8aR)-6-[(2S)-1-hydroxypropan-2-yl]-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 14110902
(1S,3R,4R,4aR,5S,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3,5-triol
CID 93063285
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
(1R,2R,4aR,5S,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 124857665
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
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(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
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(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 102271409
4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
CID 162921211
(3R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163049113

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]([C@H]1O)[C@](C)(O)CC[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is XGAMXCSBESKVCD-NBVFDPJVSA-N. The full InChI is InChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)10(16)6-8-15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3/t9-,10+,11+,12-,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 272.38 g/mol, XLogP of 1.06, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90838140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).