(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one

C15H22O — CID 125181476

IUPAC(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C15H22O/c1-10(2)12-6-8-15(4)7-5-11(3)14(16)9-13(12)15/h5,12-13H,1,6-9H2,2-4H3/t12-,13-,15-/m0/s1
InChIKeyAPMZPJSZMOWSFA-YDHLFZDLSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds1

About (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one

(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one (PubChem CID 125181476) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one.

Molecular Properties

Compound Name(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
PubChem CID125181476
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C15H22O/c1-10(2)12-6-8-15(4)7-5-11(3)14(16)9-13(12)15/h5,12-13H,1,6-9H2,2-4H3/t12-,13-,15-/m0/s1
InChIKeyAPMZPJSZMOWSFA-YDHLFZDLSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one with MolForge

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Related Compounds

(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
CID 177418332
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene
CID 140875681
[(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 70675881
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(1R,3Z,7E,11R,12R,15S,16R)-1,8,12-trimethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene-4-carbaldehyde
CID 102515251
[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol
CID 162976577
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
(1S,3S,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 23247436
(4R,5S)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91747382
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one?
The IUPAC name of (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one (CID 125181476) is (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one.
What is the SMILES notation for (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one?
The canonical SMILES for (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one is C=C(C)[C@@H]1CC[C@]2(C)CC=C(C)C(=O)C[C@@H]12.
What is the InChIKey of (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one?
The InChIKey is APMZPJSZMOWSFA-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)12-6-8-15(4)7-5-11(3)14(16)9-13(12)15/h5,12-13H,1,6-9H2,2-4H3/t12-,13-,15-/m0/s1.
What are the key properties of (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one?
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one has a molecular weight of 218.34 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one is sourced from PubChem (CID 125181476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).