[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

C21H20O7 — CID 162892908

IUPAC[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)Oc1ccc([C@H]2Oc3cc(OC(C)=O)ccc3C[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C21H20O7/c1-12(22)25-17-7-4-15(5-8-17)21-20(27-14(3)24)10-16-6-9-18(26-13(2)23)11-19(16)28-21/h4-9,11,20-21H,10H2,1-3H3/t20-,21+/m0/s1
InChIKeyXTAYSFZADVNQKM-LEWJYISDSA-N
MW384.38 g/mol
LogP3.15
Rot. Bonds4

About [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 162892908) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID162892908
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)Oc1ccc([C@H]2Oc3cc(OC(C)=O)ccc3C[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C21H20O7/c1-12(22)25-17-7-4-15(5-8-17)21-20(27-14(3)24)10-16-6-9-18(26-13(2)23)11-19(16)28-21/h4-9,11,20-21H,10H2,1-3H3/t20-,21+/m0/s1
InChIKeyXTAYSFZADVNQKM-LEWJYISDSA-N
XLogP3.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (CID 162892908) is [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is CC(=O)Oc1ccc([C@H]2Oc3cc(OC(C)=O)ccc3C[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is XTAYSFZADVNQKM-LEWJYISDSA-N. The full InChI is InChI=1S/C21H20O7/c1-12(22)25-17-7-4-15(5-8-17)21-20(27-14(3)24)10-16-6-9-18(26-13(2)23)11-19(16)28-21/h4-9,11,20-21H,10H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 384.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 162892908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).