methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate

C23H26O10 — CID 73353397

IUPACmethyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C\[C@@]1(C)O[C@H]21
InChIInChI=1S/C23H26O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h7-9,11,14-18H,1H2,2-6H3/b9-7+,13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1
InChIKeyOHHDXIRXYVPFMP-SQQBJNDNSA-N
MW462.45 g/mol
LogP0.93
Rot. Bonds4

About methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate

methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate (PubChem CID 73353397) has the molecular formula C23H26O10 and a molecular weight of 462.45 g/mol. Its IUPAC name is methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate
PubChem CID73353397
Molecular FormulaC23H26O10
Molecular Weight462.45 g/mol
Exact Mass462.15
IUPAC Namemethyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C\[C@@]1(C)O[C@H]21
InChIInChI=1S/C23H26O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h7-9,11,14-18H,1H2,2-6H3/b9-7+,13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1
InChIKeyOHHDXIRXYVPFMP-SQQBJNDNSA-N
XLogP0.93
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate?
The IUPAC name of methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate (CID 73353397) is methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate?
The canonical SMILES for methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C=C\[C@@]1(C)O[C@H]21.
What is the InChIKey of methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate?
The InChIKey is OHHDXIRXYVPFMP-SQQBJNDNSA-N. The full InChI is InChI=1S/C23H26O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h7-9,11,14-18H,1H2,2-6H3/b9-7+,13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1.
What are the key properties of methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate?
methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate has a molecular weight of 462.45 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R,5Z,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate is sourced from PubChem (CID 73353397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).