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

C16H26O2 — CID 162933689

IUPAC(5S,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-DRZSPHRISA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds2

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

(5S,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (PubChem CID 162933689) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (5S,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(5S,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
PubChem CID162933689
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(5S,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-DRZSPHRISA-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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Frequently Asked Questions

What is the IUPAC name of (5S,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 (5S,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one (CID 162933689) is (5S,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 (5S,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 (5S,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 (5S,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-DRZSPHRISA-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 (5S,8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one?
(5S,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 (5S,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 162933689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).