[(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate

C17H22O5 — CID 163026269

IUPAC[(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@H](C)[C@@H]1CC=C(C)[C@]21O
InChIInChI=1S/C17H22O5/c1-8-7-13(21-11(4)18)14-10(3)16(19)22-15(14)17(20)9(2)5-6-12(8)17/h5,8,12-15,20H,3,6-7H2,1-2,4H3/t8-,12-,13-,14+,15+,17+/m0/s1
InChIKeyBIOTYLLSAUIAJX-MMFOEVKWSA-N
MW306.36 g/mol
LogP1.75
Rot. Bonds1

About [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate

[(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate (PubChem CID 163026269) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID163026269
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@H](C)[C@@H]1CC=C(C)[C@]21O
InChIInChI=1S/C17H22O5/c1-8-7-13(21-11(4)18)14-10(3)16(19)22-15(14)17(20)9(2)5-6-12(8)17/h5,8,12-15,20H,3,6-7H2,1-2,4H3/t8-,12-,13-,14+,15+,17+/m0/s1
InChIKeyBIOTYLLSAUIAJX-MMFOEVKWSA-N
XLogP1.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[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,4S,6S,6aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 162867029
(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
CID 155908206
[(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
[(3aR,4R,6R,6aR,7S,9aS,9bS)-7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162957575
(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate
CID 75220968
[(3aR,4S,6S,6aR,7R,9aS,9bS)-7,9a-dihydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-2-methylbut-2-enoate
CID 93475659
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162918505
[(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
[(1S,2S,4S,5R,7E,9S,11E,14R,15R)-5-acetyloxy-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
CID 16723450
[(3aR,4R,6E,9R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 5317285

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate?
The IUPAC name of [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate (CID 163026269) is [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate?
The canonical SMILES for [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-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)C[C@H](C)[C@@H]1CC=C(C)[C@]21O.
What is the InChIKey of [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate?
The InChIKey is BIOTYLLSAUIAJX-MMFOEVKWSA-N. The full InChI is InChI=1S/C17H22O5/c1-8-7-13(21-11(4)18)14-10(3)16(19)22-15(14)17(20)9(2)5-6-12(8)17/h5,8,12-15,20H,3,6-7H2,1-2,4H3/t8-,12-,13-,14+,15+,17+/m0/s1.
What are the key properties of [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate?
[(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate is sourced from PubChem (CID 163026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).