methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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 73353398

IUPACmethyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12
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/b11-10+,15-9+/t13-,16-,17+,18+,19+,23-/m1/s1
InChIKeyJIEVJXRUYDZFTD-CVQTXJQTSA-N
MW448.47 g/mol
LogP1.94
Rot. Bonds4

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

methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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 73353398) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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 (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
PubChem CID73353398
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Namemethyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12
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/b11-10+,15-9+/t13-,16-,17+,18+,19+,23-/m1/s1
InChIKeyJIEVJXRUYDZFTD-CVQTXJQTSA-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 (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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 (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (CID 73353398) is methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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 (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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 (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12.
What is the InChIKey of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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-CVQTXJQTSA-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/b11-10+,15-9+/t13-,16-,17+,18+,19+,23-/m1/s1.
What are the key properties of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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 (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(2R,3R)-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 73353398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).