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

C13H18O2 — CID 101146780

IUPAC(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@@H]3CCC[C@H]3CCC[C@H]12
InChIInChI=1S/C13H18O2/c1-8-10-6-2-4-9-5-3-7-11(9)12(10)15-13(8)14/h9-12H,1-7H2/t9-,10-,11-,12-/m1/s1
InChIKeyFYTFOWFCCBLORP-DDHJBXDOSA-N
MW206.28 g/mol
LogP2.68
Rot. Bonds

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

(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (PubChem CID 101146780) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
PubChem CID101146780
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@@H]3CCC[C@H]3CCC[C@H]12
InChIInChI=1S/C13H18O2/c1-8-10-6-2-4-9-5-3-7-11(9)12(10)15-13(8)14/h9-12H,1-7H2/t9-,10-,11-,12-/m1/s1
InChIKeyFYTFOWFCCBLORP-DDHJBXDOSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

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3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one
CID 59806532
(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
(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one
CID 177410981
(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one
CID 15866740
(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 25136690
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
3-[5-(4-hydroxy-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromen-3-yl)penta-2,4-dienylidene]-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromene-2,4-dione
CID 140536618
(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
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11791030
(3aR,6aS,8S,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162925335
(1S,4R,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one
CID 71466330

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one (CID 101146780) is (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is C=C1C(=O)O[C@H]2[C@@H]3CCC[C@H]3CCC[C@H]12.
What is the InChIKey of (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
The InChIKey is FYTFOWFCCBLORP-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-10-6-2-4-9-5-3-7-11(9)12(10)15-13(8)14/h9-12H,1-7H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one?
(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 101146780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).