(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

C15H28O4 — CID 14110902

IUPAC(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
SMILESC[C@H](CO)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2[C@@H]1O
InChIInChI=1S/C15H28O4/c1-9(8-16)10-4-6-14(2)11(17)5-7-15(3,19)13(14)12(10)18/h9-13,16-19H,4-8H2,1-3H3/t9-,10+,11-,12-,13-,14+,15+/m1/s1
InChIKeyOMMCLLDLFRUWBS-YPYWCSBCSA-N
MW272.38 g/mol
LogP0.91
Rot. Bonds2

About (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

(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 (PubChem CID 14110902) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14110902
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(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
SMILESC[C@H](CO)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2[C@@H]1O
InChIInChI=1S/C15H28O4/c1-9(8-16)10-4-6-14(2)11(17)5-7-15(3,19)13(14)12(10)18/h9-13,16-19H,4-8H2,1-3H3/t9-,10+,11-,12-,13-,14+,15+/m1/s1
InChIKeyOMMCLLDLFRUWBS-YPYWCSBCSA-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 (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 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
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
(1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
CID 15828236
(1R,1aS,1bR,2R,5S,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
CID 98049942
(2S,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 14864737
(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
(3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol
CID 134968811
1-(1-hydroxypropan-2-yl)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 145495387
(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol
CID 95162759
2-(1-hydroxypropan-2-yl)-5-methyl-5-propylcyclohexan-1-ol
CID 155675582
(1R,2S,3S,5S,6R,7S,8S)-2-(hydroxymethyl)-8-methyl-5-propan-2-yltricyclo[4.4.0.02,7]decane-3,8-diol
CID 139588324
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CO)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is OMMCLLDLFRUWBS-YPYWCSBCSA-N. The full InChI is InChI=1S/C15H28O4/c1-9(8-16)10-4-6-14(2)11(17)5-7-15(3,19)13(14)12(10)18/h9-13,16-19H,4-8H2,1-3H3/t9-,10+,11-,12-,13-,14+,15+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 14110902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).