(1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol

C15H28O4 — CID 139588313

IUPAC(1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol
SMILESC[C@H]1CC[C@@H]2[C@H]1C[C@H](C(C)(O)CO)C[C@@H](O)[C@@]2(C)O
InChIInChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,14?,15-/m0/s1
InChIKeyKFZFUCCFQQZMRH-MSIOBIFJSA-N
MW272.38 g/mol
LogP0.91
Rot. Bonds2

About (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol

(1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol (PubChem CID 139588313) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol.

Molecular Properties

Compound Name(1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol
PubChem CID139588313
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol
SMILESC[C@H]1CC[C@@H]2[C@H]1C[C@H](C(C)(O)CO)C[C@@H](O)[C@@]2(C)O
InChIInChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,14?,15-/m0/s1
InChIKeyKFZFUCCFQQZMRH-MSIOBIFJSA-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 (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol?
The IUPAC name of (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol (CID 139588313) is (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol.
What is the SMILES notation for (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol?
The canonical SMILES for (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol is C[C@H]1CC[C@@H]2[C@H]1C[C@H](C(C)(O)CO)C[C@@H](O)[C@@]2(C)O.
What is the InChIKey of (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol?
The InChIKey is KFZFUCCFQQZMRH-MSIOBIFJSA-N. The full InChI is InChI=1S/C15H28O4/c1-9-4-5-12-11(9)6-10(14(2,18)8-16)7-13(17)15(12,3)19/h9-13,16-19H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,14?,15-/m0/s1.
What are the key properties of (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol?
(1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol 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 (1S,3aR,4S,5R,7S,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-4,5-diol is sourced from PubChem (CID 139588313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).