(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

C15H28O3 — CID 124857665

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2[C@H]([C@@H]1O)[C@@H](C(C)(C)O)CC[C@]2(C)O
InChIInChI=1S/C15H28O3/c1-9-5-6-11-12(13(9)16)10(14(2,3)17)7-8-15(11,4)18/h9-13,16-18H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1
InChIKeyGCABARKLIDPDND-IMNVLQEYSA-N
MW256.39 g/mol
LogP1.94
Rot. Bonds1

About (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

(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 (PubChem CID 124857665) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124857665
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2[C@H]([C@@H]1O)[C@@H](C(C)(C)O)CC[C@]2(C)O
InChIInChI=1S/C15H28O3/c1-9-5-6-11-12(13(9)16)10(14(2,3)17)7-8-15(11,4)18/h9-13,16-18H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1
InChIKeyGCABARKLIDPDND-IMNVLQEYSA-N
XLogP1.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]2[C@H]([C@@H]1O)[C@@H](C(C)(C)O)CC[C@]2(C)O.
What is the InChIKey of (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?
The InChIKey is GCABARKLIDPDND-IMNVLQEYSA-N. The full InChI is InChI=1S/C15H28O3/c1-9-5-6-11-12(13(9)16)10(14(2,3)17)7-8-15(11,4)18/h9-13,16-18H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 256.39 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124857665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).