[(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate

C17H20O4 — CID 14466174

IUPAC[(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](OC(C)=O)C(=C)[C@@H]3C[C@H]12
InChIInChI=1S/C17H20O4/c1-8-5-16-14(10(3)17(19)21-16)6-13-9(2)15(7-12(8)13)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14+,15-,16-/m0/s1
InChIKeyVHEGBMSVVODJTJ-QMHWVQJVSA-N
MW288.34 g/mol
LogP2.56
Rot. Bonds1

About [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate

[(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (PubChem CID 14466174) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
PubChem CID14466174
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](OC(C)=O)C(=C)[C@@H]3C[C@H]12
InChIInChI=1S/C17H20O4/c1-8-5-16-14(10(3)17(19)21-16)6-13-9(2)15(7-12(8)13)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14+,15-,16-/m0/s1
InChIKeyVHEGBMSVVODJTJ-QMHWVQJVSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate with MolForge

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Related Compounds

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(3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)azuleno(4,5-b)furan-2,8(3H,4H)-dione
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Inuviscolide
CID 176489
Ergolide
CID 185786
(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 184984
Zaluzanin C
CID 72646
Saupirin
CID 181128
Britannin
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Zaluzanin D
CID 12445012
Graveolide
CID 11043090

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The IUPAC name of [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (CID 14466174) is [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.
What is the SMILES notation for [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The canonical SMILES for [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is C=C1C(=O)O[C@H]2CC(=C)[C@@H]3C[C@H](OC(C)=O)C(=C)[C@@H]3C[C@H]12.
What is the InChIKey of [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The InChIKey is VHEGBMSVVODJTJ-QMHWVQJVSA-N. The full InChI is InChI=1S/C17H20O4/c1-8-5-16-14(10(3)17(19)21-16)6-13-9(2)15(7-12(8)13)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14+,15-,16-/m0/s1.
What are the key properties of [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
[(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate has a molecular weight of 288.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is sourced from PubChem (CID 14466174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).