methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate

C24H28O9 — CID 166447139

IUPACmethyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate
SMILESCOC(=O)C1CC=C(c2ccccc2)C2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C24H28O9/c1-13(25)30-12-19-22(31-14(2)26)23(32-15(3)27)20-17(16-8-6-5-7-9-16)10-11-18(21(20)33-19)24(28)29-4/h5-10,18-23H,11-12H2,1-4H3/t18?,19-,20?,21-,22-,23-/m1/s1
InChIKeyGGERZKGEFCULOL-WFSGVSCASA-N
MW460.48 g/mol
LogP2.07
Rot. Bonds6

About methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate

methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate (PubChem CID 166447139) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate
PubChem CID166447139
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Namemethyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate
SMILESCOC(=O)C1CC=C(c2ccccc2)C2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C24H28O9/c1-13(25)30-12-19-22(31-14(2)26)23(32-15(3)27)20-17(16-8-6-5-7-9-16)10-11-18(21(20)33-19)24(28)29-4/h5-10,18-23H,11-12H2,1-4H3/t18?,19-,20?,21-,22-,23-/m1/s1
InChIKeyGGERZKGEFCULOL-WFSGVSCASA-N
XLogP2.07
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate?
The IUPAC name of methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate (CID 166447139) is methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate is COC(=O)C1CC=C(c2ccccc2)C2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate?
The InChIKey is GGERZKGEFCULOL-WFSGVSCASA-N. The full InChI is InChI=1S/C24H28O9/c1-13(25)30-12-19-22(31-14(2)26)23(32-15(3)27)20-17(16-8-6-5-7-9-16)10-11-18(21(20)33-19)24(28)29-4/h5-10,18-23H,11-12H2,1-4H3/t18?,19-,20?,21-,22-,23-/m1/s1.
What are the key properties of methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate?
methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate is sourced from PubChem (CID 166447139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).