[6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate

C22H28O6 — CID 14262484

IUPAC[6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate
SMILESC=C1C(=O)OC2C1CCC(COC(C)=O)=C1CC(OC(=O)CC(C)C)C(=C)C12
InChIInChI=1S/C22H28O6/c1-11(2)8-19(24)27-18-9-17-15(10-26-14(5)23)6-7-16-12(3)22(25)28-21(16)20(17)13(18)4/h11,16,18,20-21H,3-4,6-10H2,1-2,5H3
InChIKeyVMZPMJZNNBIDDN-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.27
Rot. Bonds5

About [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate

[6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate (PubChem CID 14262484) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate
PubChem CID14262484
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate
SMILESC=C1C(=O)OC2C1CCC(COC(C)=O)=C1CC(OC(=O)CC(C)C)C(=C)C12
InChIInChI=1S/C22H28O6/c1-11(2)8-19(24)27-18-9-17-15(10-26-14(5)23)6-7-16-12(3)22(25)28-21(16)20(17)13(18)4/h11,16,18,20-21H,3-4,6-10H2,1-2,5H3
InChIKeyVMZPMJZNNBIDDN-UHFFFAOYSA-N
XLogP3.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (2R)-2-methylbutanoate
CID 162881808
[(3aS,5R,6aR,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-5-yl] 3-methylbutanoate
CID 162959941
(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate
CID 163043951
[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
CID 23229636
[(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
CID 101113851
[(3aR,5S,6E,10Z,11aR)-5-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
CID 163085750
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106
[(3aR,6aR,8S,9aS,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 124871071
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (2S)-2-methylbutanoate
CID 162997598
(3aS,9aS,9bS)-6-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14779605
(10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 3-methylbutanoate
CID 73088941
[(1S,2S,6S,8R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
CID 162936386

Frequently Asked Questions

What is the IUPAC name of [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate?
The IUPAC name of [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate (CID 14262484) is [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate.
What is the SMILES notation for [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate?
The canonical SMILES for [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate is C=C1C(=O)OC2C1CCC(COC(C)=O)=C1CC(OC(=O)CC(C)C)C(=C)C12.
What is the InChIKey of [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate?
The InChIKey is VMZPMJZNNBIDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-11(2)8-19(24)27-18-9-17-15(10-26-14(5)23)6-7-16-12(3)22(25)28-21(16)20(17)13(18)4/h11,16,18,20-21H,3-4,6-10H2,1-2,5H3.
What are the key properties of [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate?
[6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate has a molecular weight of 388.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate is sourced from PubChem (CID 14262484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).