(6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate

C34H29NO9 — CID 14757281

IUPAC(6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate
SMILESNC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C34H29NO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21,35H2
InChIKeyYYMRIRHNWASDCW-UHFFFAOYSA-N
MW595.60 g/mol
LogP4.20
Rot. Bonds9

About (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate

(6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate (PubChem CID 14757281) has the molecular formula C34H29NO9 and a molecular weight of 595.60 g/mol. Its IUPAC name is (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate
PubChem CID14757281
Molecular FormulaC34H29NO9
Molecular Weight595.60 g/mol
Exact Mass595.18
IUPAC Name(6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate
SMILESNC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C34H29NO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21,35H2
InChIKeyYYMRIRHNWASDCW-UHFFFAOYSA-N
XLogP4.20
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate?
The IUPAC name of (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate (CID 14757281) is (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate.
What is the SMILES notation for (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate?
The canonical SMILES for (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate is NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate?
The InChIKey is YYMRIRHNWASDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21,35H2.
What are the key properties of (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate?
(6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate has a molecular weight of 595.60 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3,4,5-tribenzoyloxyoxan-2-yl)methyl benzoate is sourced from PubChem (CID 14757281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).