[(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate

C17H20O8 — CID 163046569

IUPAC[(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@]1(OO)C=C[C@@](C)(OO)[C@H]21
InChIInChI=1S/C17H20O8/c1-8-7-11(22-10(3)18)12-9(2)15(19)23-13(12)14-16(4,24-20)5-6-17(8,14)25-21/h5-6,11-14,20-21H,1-2,7H2,3-4H3/t11-,12+,13-,14-,16+,17+/m0/s1
InChIKeyBYOHMNQOWFXGMQ-FGKYSUEKSA-N
MW352.34 g/mol
LogP1.64
Rot. Bonds3

About [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate

[(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate (PubChem CID 163046569) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID163046569
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@]1(OO)C=C[C@@](C)(OO)[C@H]21
InChIInChI=1S/C17H20O8/c1-8-7-11(22-10(3)18)12-9(2)15(19)23-13(12)14-16(4,24-20)5-6-17(8,14)25-21/h5-6,11-14,20-21H,1-2,7H2,3-4H3/t11-,12+,13-,14-,16+,17+/m0/s1
InChIKeyBYOHMNQOWFXGMQ-FGKYSUEKSA-N
XLogP1.64
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate with MolForge

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Related Compounds

[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 163071088
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(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
[(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
[(3aS,4R,5R,6aR,9aS,9bS)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 100987445
[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176
[(1S,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 23424637
[(1R,3S,5S,6R,10S)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 76764519
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 14466131
[(1R,2S,4R,10S,14S,15R)-14-acetyloxy-4,12-dimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate
CID 171319333
[(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 10574335
[(3aR,4R,5R,6S,6aS,9S,9aS,9bR)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 163030883

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate?
The IUPAC name of [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate (CID 163046569) is [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate?
The canonical SMILES for [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@]1(OO)C=C[C@@](C)(OO)[C@H]21.
What is the InChIKey of [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate?
The InChIKey is BYOHMNQOWFXGMQ-FGKYSUEKSA-N. The full InChI is InChI=1S/C17H20O8/c1-8-7-11(22-10(3)18)12-9(2)15(19)23-13(12)14-16(4,24-20)5-6-17(8,14)25-21/h5-6,11-14,20-21H,1-2,7H2,3-4H3/t11-,12+,13-,14-,16+,17+/m0/s1.
What are the key properties of [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate?
[(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate has a molecular weight of 352.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate is sourced from PubChem (CID 163046569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).