[9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate

C24H32O7 — CID 75080127

IUPAC[9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
SMILESC=C1CC(OC(C)=O)C=C(COC(C)=O)CCC2C(=CC(O)C=C(C)C)C(=O)OCC12
InChIInChI=1S/C24H32O7/c1-14(2)8-19(27)11-22-21-7-6-18(12-29-16(4)25)10-20(31-17(5)26)9-15(3)23(21)13-30-24(22)28/h8,10-11,19-21,23,27H,3,6-7,9,12-13H2,1-2,4-5H3
InChIKeyOWMJGDBFOXYTMY-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.19
Rot. Bonds5

About [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate

[9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate (PubChem CID 75080127) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate.

Molecular Properties

Compound Name[9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
PubChem CID75080127
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
SMILESC=C1CC(OC(C)=O)C=C(COC(C)=O)CCC2C(=CC(O)C=C(C)C)C(=O)OCC12
InChIInChI=1S/C24H32O7/c1-14(2)8-19(27)11-22-21-7-6-18(12-29-16(4)25)10-20(31-17(5)26)9-15(3)23(21)13-30-24(22)28/h8,10-11,19-21,23,27H,3,6-7,9,12-13H2,1-2,4-5H3
InChIKeyOWMJGDBFOXYTMY-UHFFFAOYSA-N
XLogP3.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate with MolForge

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Related Compounds

[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate
CID 102064999
(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
[1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
CID 74051779
[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 162973888
[(1R,4aS,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
CID 171319429
methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163075854
[(3aR,5S,6E,10Z,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162987321
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
(6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 78127191
[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014072
[(3aR,4S,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014073
[(1S,5R)-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-en-8-yl]methyl acetate
CID 10539435

Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate?
The IUPAC name of [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate (CID 75080127) is [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate.
What is the SMILES notation for [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate?
The canonical SMILES for [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate is C=C1CC(OC(C)=O)C=C(COC(C)=O)CCC2C(=CC(O)C=C(C)C)C(=O)OCC12.
What is the InChIKey of [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate?
The InChIKey is OWMJGDBFOXYTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O7/c1-14(2)8-19(27)11-22-21-7-6-18(12-29-16(4)25)10-20(31-17(5)26)9-15(3)23(21)13-30-24(22)28/h8,10-11,19-21,23,27H,3,6-7,9,12-13H2,1-2,4-5H3.
What are the key properties of [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate?
[9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate has a molecular weight of 432.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-4-(2-hydroxy-4-methylpent-3-enylidene)-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate is sourced from PubChem (CID 75080127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).