[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

C22H28O8 — CID 5281459

IUPAC[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)C(OC(=O)[C@]3(C)O[C@@H]3C)C(O)[C@@H]12
InChIInChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7-,11-9-/t13-,15+,16-,17+,18?,19?,22-/m1/s1
InChIKeyUZTYOOVAPGOQDZ-NDTUOYQWSA-N
MW420.46 g/mol
LogP1.76
Rot. Bonds3

About [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 5281459) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID5281459
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)C(OC(=O)[C@]3(C)O[C@@H]3C)C(O)[C@@H]12
InChIInChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7-,11-9-/t13-,15+,16-,17+,18?,19?,22-/m1/s1
InChIKeyUZTYOOVAPGOQDZ-NDTUOYQWSA-N
XLogP1.76
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate (CID 5281459) is [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate is C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)C(OC(=O)[C@]3(C)O[C@@H]3C)C(O)[C@@H]12.
What is the InChIKey of [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is UZTYOOVAPGOQDZ-NDTUOYQWSA-N. The full InChI is InChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7-,11-9-/t13-,15+,16-,17+,18?,19?,22-/m1/s1.
What are the key properties of [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
[(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6E,9S,10Z,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 5281459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).