[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate

C35H32O16 — CID 162937159

IUPAC[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2Cc3c(OC(C)=O)cc(OC(C)=O)cc3OC2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)ccc1OC(C)=O
InChIInChI=1S/C35H32O16/c1-16(36)44-24-13-27(46-18(3)38)25-15-32(51-35(42)22-8-9-26(45-17(2)37)29(10-22)43-7)33(50-28(25)14-24)23-11-30(47-19(4)39)34(49-21(6)41)31(12-23)48-20(5)40/h8-14,32-33H,15H2,1-7H3
InChIKeyHRMZEERRXIUHKQ-UHFFFAOYSA-N
MW708.62 g/mol
LogP4.15
Rot. Bonds10

About [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate

[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 162937159) has the molecular formula C35H32O16 and a molecular weight of 708.62 g/mol. Its IUPAC name is [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

Compound Name[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate
PubChem CID162937159
Molecular FormulaC35H32O16
Molecular Weight708.62 g/mol
Exact Mass708.17
IUPAC Name[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2Cc3c(OC(C)=O)cc(OC(C)=O)cc3OC2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)ccc1OC(C)=O
InChIInChI=1S/C35H32O16/c1-16(36)44-24-13-27(46-18(3)38)25-15-32(51-35(42)22-8-9-26(45-17(2)37)29(10-22)43-7)33(50-28(25)14-24)23-11-30(47-19(4)39)34(49-21(6)41)31(12-23)48-20(5)40/h8-14,32-33H,15H2,1-7H3
InChIKeyHRMZEERRXIUHKQ-UHFFFAOYSA-N
XLogP4.15
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.62
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate?
The IUPAC name of [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate (CID 162937159) is [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate.
What is the SMILES notation for [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate?
The canonical SMILES for [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)OC2Cc3c(OC(C)=O)cc(OC(C)=O)cc3OC2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)ccc1OC(C)=O.
What is the InChIKey of [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate?
The InChIKey is HRMZEERRXIUHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O16/c1-16(36)44-24-13-27(46-18(3)38)25-15-32(51-35(42)22-8-9-26(45-17(2)37)29(10-22)43-7)33(50-28(25)14-24)23-11-30(47-19(4)39)34(49-21(6)41)31(12-23)48-20(5)40/h8-14,32-33H,15H2,1-7H3.
What are the key properties of [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate?
[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 708.62 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 162937159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).