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

C14H24O3 — CID 102158596

IUPAC(1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
SMILESCC(C)(O)[C@H]1CCC(=O)[C@@H]2CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C14H24O3/c1-13(2,16)9-4-5-12(15)10-6-7-14(3,17)11(10)8-9/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11-,14-/m0/s1
InChIKeyCBAIWCFSNJGPTD-MIJXAVMKSA-N
MW240.34 g/mol
LogP1.90
Rot. Bonds1

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

(1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one (PubChem CID 102158596) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one.

Molecular Properties

Compound Name(1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
PubChem CID102158596
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
SMILESCC(C)(O)[C@H]1CCC(=O)[C@@H]2CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C14H24O3/c1-13(2,16)9-4-5-12(15)10-6-7-14(3,17)11(10)8-9/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11-,14-/m0/s1
InChIKeyCBAIWCFSNJGPTD-MIJXAVMKSA-N
XLogP1.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1aS,4aS,7R,7aR,7bS)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 21577262
(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one
CID 14239546
(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
(1R,2S,5R,6S)-6-hydroxy-2,6-dimethylbicyclo[3.2.1]octan-3-one
CID 11073817
(1R*,4S*)-1-Hydroxy-1,4-dimethylspiro[4.6]undecan-2-one
CID 11435769
4-Hydroxy-1,4-dimethylspiro[4.6]undecan-3-one
CID 69028942
(3R,3aS,8R,8aR)-8-hydroxy-3,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-one
CID 53235904
(3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one
CID 71492060
(3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
CID 134848089
(1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 139255196
(1R,3aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 166444495
(1R,3aS,7R,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
CID 166445246

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The IUPAC name of (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one (CID 102158596) is (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one.
What is the SMILES notation for (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The canonical SMILES for (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one is CC(C)(O)[C@H]1CCC(=O)[C@@H]2CC[C@](C)(O)[C@H]2C1.
What is the InChIKey of (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The InChIKey is CBAIWCFSNJGPTD-MIJXAVMKSA-N. The full InChI is InChI=1S/C14H24O3/c1-13(2,16)9-4-5-12(15)10-6-7-14(3,17)11(10)8-9/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11-,14-/m0/s1.
What are the key properties of (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
(1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one has a molecular weight of 240.34 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7S,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one is sourced from PubChem (CID 102158596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).