(8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one

C15H22O — CID 91752839

IUPAC(8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one
SMILESCC(C)=C1C(=O)CC[C@@H](C)[C@@H]2CCC(C)=C12
InChIInChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeyOONKKRRSPIDEBA-PWSUYJOCSA-N
MW218.34 g/mol
LogP4.05
Rot. Bonds

About (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one

(8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one (PubChem CID 91752839) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one.

Molecular Properties

Compound Name(8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one
PubChem CID91752839
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one
SMILESCC(C)=C1C(=O)CC[C@@H](C)[C@@H]2CCC(C)=C12
InChIInChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeyOONKKRRSPIDEBA-PWSUYJOCSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one?
The IUPAC name of (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one (CID 91752839) is (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one.
What is the SMILES notation for (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one?
The canonical SMILES for (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one is CC(C)=C1C(=O)CC[C@@H](C)[C@@H]2CCC(C)=C12.
What is the InChIKey of (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one?
The InChIKey is OONKKRRSPIDEBA-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one?
(8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one has a molecular weight of 218.34 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one is sourced from PubChem (CID 91752839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).