(1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol

C15H28O3 — CID 162940182

IUPAC(1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol
SMILESC[C@@H]1CC[C@@]2(O)[C@@H](C)CC[C@@H](C(C)(C)O)C[C@@]12O
InChIInChI=1S/C15H28O3/c1-10-5-6-12(13(3,4)16)9-15(18)11(2)7-8-14(10,15)17/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12+,14+,15+/m0/s1
InChIKeyDOXUCYLASNZSCE-PGKPSXLWSA-N
MW256.39 g/mol
LogP2.09
Rot. Bonds1

About (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol

(1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol (PubChem CID 162940182) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol.

Molecular Properties

Compound Name(1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol
PubChem CID162940182
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol
SMILESC[C@@H]1CC[C@@]2(O)[C@@H](C)CC[C@@H](C(C)(C)O)C[C@@]12O
InChIInChI=1S/C15H28O3/c1-10-5-6-12(13(3,4)16)9-15(18)11(2)7-8-14(10,15)17/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12+,14+,15+/m0/s1
InChIKeyDOXUCYLASNZSCE-PGKPSXLWSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol with MolForge

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Related Compounds

(1S,3aS,4R,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
CID 21581812
Trichocarane C
CID 10563048
Teuclatriol
CID 91884970
10-Epiteuclatriol
CID 101447991
(1S,3aR,4R,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 145977616
Xylaranol B
CID 46217966
Xylaguaianol B
CID 122211421
Xylaguaianol A
CID 122211422
Xylaguaianol C
CID 122211423
(1S,3aS,4R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 129316632
(1R,3S,4R,5S,7R,10R,11S)-guaiane-3,10,11,12-tetraol
CID 139583816
(1S,2S,4S,5S,7R,10R)-guaiane-2,10,11,12-tetraol
CID 139584522

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol?
The IUPAC name of (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol (CID 162940182) is (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol.
What is the SMILES notation for (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol?
The canonical SMILES for (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol is C[C@@H]1CC[C@@]2(O)[C@@H](C)CC[C@@H](C(C)(C)O)C[C@@]12O.
What is the InChIKey of (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol?
The InChIKey is DOXUCYLASNZSCE-PGKPSXLWSA-N. The full InChI is InChI=1S/C15H28O3/c1-10-5-6-12(13(3,4)16)9-15(18)11(2)7-8-14(10,15)17/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12+,14+,15+/m0/s1.
What are the key properties of (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol?
(1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol has a molecular weight of 256.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-3a,8a-diol is sourced from PubChem (CID 162940182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).