(5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

C16H26O2 — CID 162933691

IUPAC(5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCOC(C)(C)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C16H26O2/c1-10-6-7-12(16(3,4)18-5)8-14-11(2)15(17)9-13(10)14/h10,12-13H,6-9H2,1-5H3/t10-,12+,13-/m0/s1
InChIKeyFPFGCIHDTIGJQG-UHTWSYAYSA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds2

About (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

(5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 162933691) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID162933691
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
SMILESCOC(C)(C)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C16H26O2/c1-10-6-7-12(16(3,4)18-5)8-14-11(2)15(17)9-13(10)14/h10,12-13H,6-9H2,1-5H3/t10-,12+,13-/m0/s1
InChIKeyFPFGCIHDTIGJQG-UHTWSYAYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 46211177
Hydroxycolorenone
CID 11447720
Torilolone
CID 10444938
(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
CID 15786167
(1R,4S,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 44423036
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] 2-methylpropanoate
CID 25112480
11-Acetoxy-8-propionyl-4-guaien-3-one
CID 25112606
(6R,8S,8aS)-6-hydroxy-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 101643015
2-[(3S,7S,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 162924782
2-[(3S,7R,11R)-3-methoxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 162924783
(5S,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 162933689
(5S,8S,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 163013980

Frequently Asked Questions

What is the IUPAC name of (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The IUPAC name of (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (CID 162933691) is (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one.
What is the SMILES notation for (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The canonical SMILES for (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is COC(C)(C)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
The InChIKey is FPFGCIHDTIGJQG-UHTWSYAYSA-N. The full InChI is InChI=1S/C16H26O2/c1-10-6-7-12(16(3,4)18-5)8-14-11(2)15(17)9-13(10)14/h10,12-13H,6-9H2,1-5H3/t10-,12+,13-/m0/s1.
What are the key properties of (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
(5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one has a molecular weight of 250.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 162933691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).