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

C15H26O — CID 90692477

IUPAC(3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one
SMILESCC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)CC[C@@]2(C)C1
InChIInChI=1S/C15H26O/c1-10(2)12-6-5-11(3)14-13(16)7-8-15(14,4)9-12/h10-12,14H,5-9H2,1-4H3/t11-,12+,14+,15-/m0/s1
InChIKeyLEPYHSGINCWLAF-MXYBEHONSA-N
MW222.37 g/mol
LogP4.06
Rot. Bonds1

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

(3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one (PubChem CID 90692477) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one.

Molecular Properties

Compound Name(3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one
PubChem CID90692477
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one
SMILESCC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)CC[C@@]2(C)C1
InChIInChI=1S/C15H26O/c1-10(2)12-6-5-11(3)14-13(16)7-8-15(14,4)9-12/h10-12,14H,5-9H2,1-4H3/t11-,12+,14+,15-/m0/s1
InChIKeyLEPYHSGINCWLAF-MXYBEHONSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one?
The IUPAC name of (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one (CID 90692477) is (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one.
What is the SMILES notation for (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one?
The canonical SMILES for (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one is CC(C)[C@@H]1CC[C@H](C)[C@@H]2C(=O)CC[C@@]2(C)C1.
What is the InChIKey of (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one?
The InChIKey is LEPYHSGINCWLAF-MXYBEHONSA-N. The full InChI is InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)14-13(16)7-8-15(14,4)9-12/h10-12,14H,5-9H2,1-4H3/t11-,12+,14+,15-/m0/s1.
What are the key properties of (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one?
(3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one has a molecular weight of 222.37 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one is sourced from PubChem (CID 90692477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).