(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

C15H28O4 — CID 93063285

IUPAC(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
SMILESC[C@@H]1[C@H]2[C@H](O)[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C15H28O4/c1-8-10(16)7-11(17)15(4)6-5-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3/t8-,9+,10+,11-,12-,13+,15+/m0/s1
InChIKeyXWMBKTNVDVTQID-DHAORYKASA-N
MW272.38 g/mol
LogP0.91
Rot. Bonds1

About (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

(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 (PubChem CID 93063285) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93063285
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(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
SMILESC[C@@H]1[C@H]2[C@H](O)[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)C[C@H]1O
InChIInChI=1S/C15H28O4/c1-8-10(16)7-11(17)15(4)6-5-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3/t8-,9+,10+,11-,12-,13+,15+/m0/s1
InChIKeyXWMBKTNVDVTQID-DHAORYKASA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
CID 102033115
(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
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(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
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(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
cis-(1R,2R)-2-[(1R,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-4,4-dimethylcyclopentan-1-ol
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(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
(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
(3S,3aS,5aR,5bR,7aR,9S,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 101277263
(3R,5S,8R,9S,10S,13S,14S,15S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
CID 118725015

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H]2[C@H](O)[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is XWMBKTNVDVTQID-DHAORYKASA-N. The full InChI is InChI=1S/C15H28O4/c1-8-10(16)7-11(17)15(4)6-5-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3/t8-,9+,10+,11-,12-,13+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 272.38 g/mol, XLogP of 0.91, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93063285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).