(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

C15H26O3 — CID 14805263

IUPAC(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
SMILESC=C1[C@@H](O)C[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)13(17)8-12(9)16/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15-/m1/s1
InChIKeyRSHFOSHJAVRJTP-NLRWUALESA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About (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

(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 (PubChem CID 14805263) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14805263
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(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
SMILESC=C1[C@@H](O)C[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)13(17)8-12(9)16/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15-/m1/s1
InChIKeyRSHFOSHJAVRJTP-NLRWUALESA-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

(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
CID 164787898
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
6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol
CID 72978795
(1R,4aS,5S,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 162865174
(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
2-[4-ethenyl-3-(2-hydroxypropan-2-yl)-4-methylcyclohexyl]propan-2-ol
CID 163027989
(1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol
CID 139206925
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
CID 157399414
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
5-[1-[(1R,4aR,6S,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CID 89258732
(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163025229

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H](O)C[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is RSHFOSHJAVRJTP-NLRWUALESA-N. The full InChI is InChI=1S/C15H26O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)13(17)8-12(9)16/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 14805263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).