[(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

C19H24O9 — CID 100987445

IUPAC[(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
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(O)[C@@H]1C=CC(C)(OO)[C@H]21
InChIInChI=1S/C19H24O9/c1-8-12-14(27-17(8)22)13-11(6-7-18(13,4)28-24)19(5,23)16(26-10(3)21)15(12)25-9(2)20/h6-7,11-16,23-24H,1H2,2-5H3/t11-,12+,13+,14+,15-,16-,18?,19?/m1/s1
InChIKeyUAFKJNLTEMNRST-UNNZJBQLSA-N
MW396.39 g/mol
LogP0.76
Rot. Bonds3

About [(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

[(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 (PubChem CID 100987445) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID100987445
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name[(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
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(O)[C@@H]1C=CC(C)(OO)[C@H]21
InChIInChI=1S/C19H24O9/c1-8-12-14(27-17(8)22)13-11(6-7-18(13,4)28-24)19(5,23)16(26-10(3)21)15(12)25-9(2)20/h6-7,11-16,23-24H,1H2,2-5H3/t11-,12+,13+,14+,15-,16-,18?,19?/m1/s1
InChIKeyUAFKJNLTEMNRST-UNNZJBQLSA-N
XLogP0.76
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[(3aS,5R,6S,6aS,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-5-yl] acetate
CID 162897166
[(6S,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 146029976
[(3aS,4R,5R,6S,6aS,7R,9aR,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 15720098
[(6S,7R,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 11969994
[(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
[(3aR,4R,5R,6S,6aR,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947221
[(3aS,4R,5R,6S,6aS,9aR,9bR)-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 162947220
[(3aS,4S,5S,6S,7S,10Z,11aS)-5-acetyloxy-6-hydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-4,5,7,11a-tetrahydro-3aH-furo[2,3-e]oxecin-4-yl] 2-methylprop-2-enoate
CID 163079294
[(3aS,4R,6aS,9S,9aR,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate
CID 170924295
[(3aR,4S,6aS,8S,9S,9aR,9bS)-8-chloro-6a,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 11199095

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(O)[C@@H]1C=CC(C)(OO)[C@H]21.
What is the InChIKey of [(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?
The InChIKey is UAFKJNLTEMNRST-UNNZJBQLSA-N. The full InChI is InChI=1S/C19H24O9/c1-8-12-14(27-17(8)22)13-11(6-7-18(13,4)28-24)19(5,23)16(26-10(3)21)15(12)25-9(2)20/h6-7,11-16,23-24H,1H2,2-5H3/t11-,12+,13+,14+,15-,16-,18?,19?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 396.39 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 100987445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).