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

C15H28O4 — CID 53360478

IUPAC(1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol
SMILESCC(C)(O)[C@H]1C[C@H]2[C@H](CC[C@@]2(C)O)[C@](C)(O)C[C@@H]1O
InChIInChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m0/s1
InChIKeyHASSBFRDJUITDM-OOAGNDBOSA-N
MW272.38 g/mol
LogP1.06
Rot. Bonds1

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

(1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol (PubChem CID 53360478) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol.

Molecular Properties

Compound Name(1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol
PubChem CID53360478
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol
SMILESCC(C)(O)[C@H]1C[C@H]2[C@H](CC[C@@]2(C)O)[C@](C)(O)C[C@@H]1O
InChIInChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m0/s1
InChIKeyHASSBFRDJUITDM-OOAGNDBOSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol?
The IUPAC name of (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol (CID 53360478) is (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol.
What is the SMILES notation for (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol?
The canonical SMILES for (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol is CC(C)(O)[C@H]1C[C@H]2[C@H](CC[C@@]2(C)O)[C@](C)(O)C[C@@H]1O.
What is the InChIKey of (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol?
The InChIKey is HASSBFRDJUITDM-OOAGNDBOSA-N. The full InChI is InChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m0/s1.
What are the key properties of (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol?
(1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol has a molecular weight of 272.38 g/mol, XLogP of 1.06, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol is sourced from PubChem (CID 53360478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).