(1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one

C15H26O3 — CID 101222768

IUPAC(1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
SMILESC[C@@H]1CCC[C@@]2(C)[C@H](C1=O)[C@@H](C(C)(C)O)C[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9-6-5-7-15(4)11(16)8-10(14(2,3)18)12(15)13(9)17/h9-12,16,18H,5-8H2,1-4H3/t9-,10+,11+,12+,15-/m1/s1
InChIKeyGAZSGUHGMIRSEQ-JLPNCARGSA-N
MW254.37 g/mol
LogP2.15
Rot. Bonds1

About (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one

(1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one (PubChem CID 101222768) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one.

Molecular Properties

Compound Name(1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
PubChem CID101222768
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
SMILESC[C@@H]1CCC[C@@]2(C)[C@H](C1=O)[C@@H](C(C)(C)O)C[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9-6-5-7-15(4)11(16)8-10(14(2,3)18)12(15)13(9)17/h9-12,16,18H,5-8H2,1-4H3/t9-,10+,11+,12+,15-/m1/s1
InChIKeyGAZSGUHGMIRSEQ-JLPNCARGSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The IUPAC name of (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one (CID 101222768) is (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one.
What is the SMILES notation for (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The canonical SMILES for (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one is C[C@@H]1CCC[C@@]2(C)[C@H](C1=O)[C@@H](C(C)(C)O)C[C@@H]2O.
What is the InChIKey of (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
The InChIKey is GAZSGUHGMIRSEQ-JLPNCARGSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-6-5-7-15(4)11(16)8-10(14(2,3)18)12(15)13(9)17/h9-12,16,18H,5-8H2,1-4H3/t9-,10+,11+,12+,15-/m1/s1.
What are the key properties of (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one?
(1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one has a molecular weight of 254.37 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one is sourced from PubChem (CID 101222768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).