[(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

C17H22O6 — CID 162897166

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@H](C=C[C@]3(C)O)[C@](C)(O)[C@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C17H22O6/c1-8-10-7-12(22-9(2)18)17(4,21)11-5-6-16(3,20)13(11)14(10)23-15(8)19/h5-6,10-14,20-21H,1,7H2,2-4H3/t10-,11-,12+,13-,14-,16-,17-/m0/s1
InChIKeyNIBHTNDTDSUJGV-VIQAUYLTSA-N
MW322.36 g/mol
LogP0.72
Rot. Bonds1

About [(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

[(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 (PubChem CID 162897166) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162897166
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@H](C=C[C@]3(C)O)[C@](C)(O)[C@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C17H22O6/c1-8-10-7-12(22-9(2)18)17(4,21)11-5-6-16(3,20)13(11)14(10)23-15(8)19/h5-6,10-14,20-21H,1,7H2,2-4H3/t10-,11-,12+,13-,14-,16-,17-/m0/s1
InChIKeyNIBHTNDTDSUJGV-VIQAUYLTSA-N
XLogP0.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
(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
[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
CID 102180779
[(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
[(3'S,5R,6S,9bS,10'R)-6,10'-dihydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-13-ene]-5-yl] acetate
CID 102004831
(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
CID 162842218
[(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
[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate
CID 162947636
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2[C@@H]3[C@H](C=C[C@]3(C)O)[C@](C)(O)[C@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is NIBHTNDTDSUJGV-VIQAUYLTSA-N. The full InChI is InChI=1S/C17H22O6/c1-8-10-7-12(22-9(2)18)17(4,21)11-5-6-16(3,20)13(11)14(10)23-15(8)19/h5-6,10-14,20-21H,1,7H2,2-4H3/t10-,11-,12+,13-,14-,16-,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 322.36 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162897166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).