[(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate

C30H26O11 — CID 67772656

IUPAC[(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)O[C@H]2Cc3c(OC(C)=O)cc(OC(C)=O)cc3O[C@@H]2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C30H26O11/c1-16(31)36-22-9-5-20(6-10-22)29-28(41-30(35)21-7-11-23(12-8-21)37-17(2)32)15-25-26(39-19(4)34)13-24(38-18(3)33)14-27(25)40-29/h5-14,28-29H,15H2,1-4H3/t28-,29+/m0/s1
InChIKeyPPUGNBYIPLFYCC-URLMMPGGSA-N
MW562.53 g/mol
LogP4.29
Rot. Bonds7

About [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate

[(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate (PubChem CID 67772656) has the molecular formula C30H26O11 and a molecular weight of 562.53 g/mol. Its IUPAC name is [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate.

Molecular Properties

Compound Name[(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate
PubChem CID67772656
Molecular FormulaC30H26O11
Molecular Weight562.53 g/mol
Exact Mass562.15
IUPAC Name[(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)O[C@H]2Cc3c(OC(C)=O)cc(OC(C)=O)cc3O[C@@H]2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C30H26O11/c1-16(31)36-22-9-5-20(6-10-22)29-28(41-30(35)21-7-11-23(12-8-21)37-17(2)32)15-25-26(39-19(4)34)13-24(38-18(3)33)14-27(25)40-29/h5-14,28-29H,15H2,1-4H3/t28-,29+/m0/s1
InChIKeyPPUGNBYIPLFYCC-URLMMPGGSA-N
XLogP4.29
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate?
The IUPAC name of [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate (CID 67772656) is [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate.
What is the SMILES notation for [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate?
The canonical SMILES for [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)O[C@H]2Cc3c(OC(C)=O)cc(OC(C)=O)cc3O[C@@H]2c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate?
The InChIKey is PPUGNBYIPLFYCC-URLMMPGGSA-N. The full InChI is InChI=1S/C30H26O11/c1-16(31)36-22-9-5-20(6-10-22)29-28(41-30(35)21-7-11-23(12-8-21)37-17(2)32)15-25-26(39-19(4)34)13-24(38-18(3)33)14-27(25)40-29/h5-14,28-29H,15H2,1-4H3/t28-,29+/m0/s1.
What are the key properties of [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate?
[(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate has a molecular weight of 562.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate is sourced from PubChem (CID 67772656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).