[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate

C23H20O10 — CID 14079030

IUPAC[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(C)=O)C2=O
InChIInChI=1S/C23H20O10/c1-11(24)29-16-6-7-17-19(10-16)33-22(23(21(17)28)32-14(4)27)15-5-8-18(30-12(2)25)20(9-15)31-13(3)26/h5-10,22-23H,1-4H3/t22-,23+/m1/s1
InChIKeyMSFUSXUPPLPFEQ-PKTZIBPZSA-N
MW456.40 g/mol
LogP2.71
Rot. Bonds5

About [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate

[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate (PubChem CID 14079030) has the molecular formula C23H20O10 and a molecular weight of 456.40 g/mol. Its IUPAC name is [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID14079030
Molecular FormulaC23H20O10
Molecular Weight456.40 g/mol
Exact Mass456.11
IUPAC Name[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(C)=O)C2=O
InChIInChI=1S/C23H20O10/c1-11(24)29-16-6-7-17-19(10-16)33-22(23(21(17)28)32-14(4)27)15-5-8-18(30-12(2)25)20(9-15)31-13(3)26/h5-10,22-23H,1-4H3/t22-,23+/m1/s1
InChIKeyMSFUSXUPPLPFEQ-PKTZIBPZSA-N
XLogP2.71
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The IUPAC name of [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate (CID 14079030) is [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate is CC(=O)Oc1ccc2c(c1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(C)=O)C2=O.
What is the InChIKey of [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The InChIKey is MSFUSXUPPLPFEQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H20O10/c1-11(24)29-16-6-7-17-19(10-16)33-22(23(21(17)28)32-14(4)27)15-5-8-18(30-12(2)25)20(9-15)31-13(3)26/h5-10,22-23H,1-4H3/t22-,23+/m1/s1.
What are the key properties of [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate?
[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate has a molecular weight of 456.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 14079030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).