methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

C23H28O9 — CID 74155557

IUPACmethyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C3(C)OC3C)C12
InChIInChI=1S/C23H28O9/c1-11-8-7-9-15(21(26)28-6)18(29-14(4)24)19(31-22(27)23(5)13(3)32-23)17-12(2)20(25)30-16(17)10-11/h9-10,13,16-19H,2,7-8H2,1,3-6H3
InChIKeyJIEVJXRUYDZFTD-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.94
Rot. Bonds4

About methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 74155557) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
PubChem CID74155557
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Namemethyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C3(C)OC3C)C12
InChIInChI=1S/C23H28O9/c1-11-8-7-9-15(21(26)28-6)18(29-14(4)24)19(31-22(27)23(5)13(3)32-23)17-12(2)20(25)30-16(17)10-11/h9-10,13,16-19H,2,7-8H2,1,3-6H3
InChIKeyJIEVJXRUYDZFTD-UHFFFAOYSA-N
XLogP1.94
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate with MolForge

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Related Compounds

methyl (3aR,4R,5R,6E,10E,11aR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 146014776
methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
CID 122178696
methyl (3aR,4R,5R,6E,10E,11aS)-5-acetyloxy-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 22297497
methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 22297496
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 95400936
methyl (3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-4-(3-chloro-2-hydroxy-2-methylbutanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 102004572
[(3aR,4R,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049185
methyl 10-acetyloxy-11-(2,3-dimethyloxirane-2-carbonyl)oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
CID 85041601
methyl (1S,2S,4R,7E,9S,10S,11R)-10-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162980497
methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 122178697
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163007925
methyl 5-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-3,10-dimethylidene-4-(2-methylpropanoyloxy)-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 163004815

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (CID 74155557) is methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C3(C)OC3C)C12.
What is the InChIKey of methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is JIEVJXRUYDZFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O9/c1-11-8-7-9-15(21(26)28-6)18(29-14(4)24)19(31-22(27)23(5)13(3)32-23)17-12(2)20(25)30-16(17)10-11/h9-10,13,16-19H,2,7-8H2,1,3-6H3.
What are the key properties of methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 448.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 74155557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).