[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

C25H28O9 — CID 162856261

IUPAC[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESCC=C(C)C(=O)OCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)C3
InChIInChI=1S/C25H28O9/c1-7-12(2)22(28)30-11-14-8-16(26)20-18(31-14)10-17-15(21(20)27)9-19(24(4,5)34-17)32-23(29)25(6)13(3)33-25/h7-8,10,13,19,27H,9,11H2,1-6H3/t13-,19-,25-/m0/s1
InChIKeyHHRIEKBNNZXBCO-JIRBFAAZSA-N
MW472.49 g/mol
LogP3.31
Rot. Bonds5

About [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 162856261) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID162856261
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Name[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESCC=C(C)C(=O)OCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)C3
InChIInChI=1S/C25H28O9/c1-7-12(2)22(28)30-11-14-8-16(26)20-18(31-14)10-17-15(21(20)27)9-19(24(4,5)34-17)32-23(29)25(6)13(3)33-25/h7-8,10,13,19,27H,9,11H2,1-6H3/t13-,19-,25-/m0/s1
InChIKeyHHRIEKBNNZXBCO-JIRBFAAZSA-N
XLogP3.31
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (CID 162856261) is [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is CC=C(C)C(=O)OCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)C3.
What is the InChIKey of [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is HHRIEKBNNZXBCO-JIRBFAAZSA-N. The full InChI is InChI=1S/C25H28O9/c1-7-12(2)22(28)30-11-14-8-16(26)20-18(31-14)10-17-15(21(20)27)9-19(24(4,5)34-17)32-23(29)25(6)13(3)33-25/h7-8,10,13,19,27H,9,11H2,1-6H3/t13-,19-,25-/m0/s1.
What are the key properties of [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
[(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-hydroxy-2,2-dimethyl-8-(2-methylbut-2-enoyloxymethyl)-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162856261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).