(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C14H18O2 — CID 101085406

IUPAC(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(C)=CC[C@H]3CC(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C14H18O2/c1-8-3-5-10-7-12(15)16-14(10)13-9(2)4-6-11(8)13/h3,10-11,13-14H,2,4-7H2,1H3/t10-,11-,13-,14-/m0/s1
InChIKeyVPWQENIBTDMLKS-IMIFBBOLSA-N
MW218.30 g/mol
LogP2.85
Rot. Bonds

About (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 101085406) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID101085406
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(C)=CC[C@H]3CC(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C14H18O2/c1-8-3-5-10-7-12(15)16-14(10)13-9(2)4-6-11(8)13/h3,10-11,13-14H,2,4-7H2,1H3/t10-,11-,13-,14-/m0/s1
InChIKeyVPWQENIBTDMLKS-IMIFBBOLSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
CID 162924579
(3aS,6aR,7R,9aR,9bS)-7-methoxy-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 162923857
(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 131860201
(3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 13181412
7-methyl-3-oxo-1,2,3a,4,5,7a-hexahydroindene-4-carboxylic acid
CID 121221612
(3Z,3aS,6aR,9aR,9bS)-3-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 72546697
(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
CID 155561752
(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
CID 101356936
[(3aR,4S,6aR,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 14039178
[(3aR,4R,6aS,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 638213
(3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 72546455

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 101085406) is (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(C)=CC[C@H]3CC(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is VPWQENIBTDMLKS-IMIFBBOLSA-N. The full InChI is InChI=1S/C14H18O2/c1-8-3-5-10-7-12(15)16-14(10)13-9(2)4-6-11(8)13/h3,10-11,13-14H,2,4-7H2,1H3/t10-,11-,13-,14-/m0/s1.
What are the key properties of (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 101085406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).