(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one

C15H20O2 — CID 162872212

IUPAC(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
SMILESC=C(C)[C@@H]1CC[C@H]2CCC=C3C(=O)OC[C@H]3[C@@H]21
InChIInChI=1S/C15H20O2/c1-9(2)11-7-6-10-4-3-5-12-13(14(10)11)8-17-15(12)16/h5,10-11,13-14H,1,3-4,6-8H2,2H3/t10-,11+,13-,14+/m1/s1
InChIKeyVFMYSTYSSGVVLZ-WVWOOGAGSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds1

About (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one

(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one (PubChem CID 162872212) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one.

Molecular Properties

Compound Name(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
PubChem CID162872212
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
SMILESC=C(C)[C@@H]1CC[C@H]2CCC=C3C(=O)OC[C@H]3[C@@H]21
InChIInChI=1S/C15H20O2/c1-9(2)11-7-6-10-4-3-5-12-13(14(10)11)8-17-15(12)16/h5,10-11,13-14H,1,3-4,6-8H2,2H3/t10-,11+,13-,14+/m1/s1
InChIKeyVFMYSTYSSGVVLZ-WVWOOGAGSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one?
The IUPAC name of (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one (CID 162872212) is (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one.
What is the SMILES notation for (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one?
The canonical SMILES for (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one is C=C(C)[C@@H]1CC[C@H]2CCC=C3C(=O)OC[C@H]3[C@@H]21.
What is the InChIKey of (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one?
The InChIKey is VFMYSTYSSGVVLZ-WVWOOGAGSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)11-7-6-10-4-3-5-12-13(14(10)11)8-17-15(12)16/h5,10-11,13-14H,1,3-4,6-8H2,2H3/t10-,11+,13-,14+/m1/s1.
What are the key properties of (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one?
(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one is sourced from PubChem (CID 162872212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).