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

C23H26O11 — CID 85041601

IUPACmethyl 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
SMILESC=C1C(=O)OC2C1C(OC(=O)C1(C)OC1C)C(OC(C)=O)C(C(=O)OC)=CC1OC1C1(C)OC21
InChIInChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3
InChIKeyLWXYJECUUUSHEJ-UHFFFAOYSA-N
MW478.45 g/mol
LogP0.14
Rot. Bonds4

About 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

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 (PubChem CID 85041601) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID85041601
Molecular FormulaC23H26O11
Molecular Weight478.45 g/mol
Exact Mass478.15
IUPAC Namemethyl 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
SMILESC=C1C(=O)OC2C1C(OC(=O)C1(C)OC1C)C(OC(C)=O)C(C(=O)OC)=CC1OC1C1(C)OC21
InChIInChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3
InChIKeyLWXYJECUUUSHEJ-UHFFFAOYSA-N
XLogP0.14
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 (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 (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 (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 (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 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
methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate
CID 176516672
[(3aS,4R,5R,6aS,9aR,9bS)-5-acetyloxy-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162984626
methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
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
methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162906445
[(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163014678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(=O)OC2C1C(OC(=O)C1(C)OC1C)C(OC(C)=O)C(C(=O)OC)=CC1OC1C1(C)OC21.
What is the InChIKey of 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?
The InChIKey is LWXYJECUUUSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3.
What are the key properties of 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?
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 has a molecular weight of 478.45 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85041601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).