6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid

C35H30N2O11 — CID 15404977

IUPAC6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)nc(C)nc1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30N2O11/c1-3-44-35(43)25-26(36-20(2)37-27(25)31(38)39)29-30(48-34(42)23-17-11-6-12-18-23)28(47-33(41)22-15-9-5-10-16-22)24(46-29)19-45-32(40)21-13-7-4-8-14-21/h4-18,24,28-30H,3,19H2,1-2H3,(H,38,39)/t24-,28-,29+,30-/m1/s1
InChIKeyWFIPMWUUCYZWCG-UDKDNODWSA-N
MW654.63 g/mol
LogP4.41
Rot. Bonds11

About 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid

6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid (PubChem CID 15404977) has the molecular formula C35H30N2O11 and a molecular weight of 654.63 g/mol. Its IUPAC name is 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid
PubChem CID15404977
Molecular FormulaC35H30N2O11
Molecular Weight654.63 g/mol
Exact Mass654.18
IUPAC Name6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)nc(C)nc1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30N2O11/c1-3-44-35(43)25-26(36-20(2)37-27(25)31(38)39)29-30(48-34(42)23-17-11-6-12-18-23)28(47-33(41)22-15-9-5-10-16-22)24(46-29)19-45-32(40)21-13-7-4-8-14-21/h4-18,24,28-30H,3,19H2,1-2H3,(H,38,39)/t24-,28-,29+,30-/m1/s1
InChIKeyWFIPMWUUCYZWCG-UDKDNODWSA-N
XLogP4.41
TPSA177.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid (CID 15404977) is 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid is CCOC(=O)c1c(C(=O)O)nc(C)nc1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid?
The InChIKey is WFIPMWUUCYZWCG-UDKDNODWSA-N. The full InChI is InChI=1S/C35H30N2O11/c1-3-44-35(43)25-26(36-20(2)37-27(25)31(38)39)29-30(48-34(42)23-17-11-6-12-18-23)28(47-33(41)22-15-9-5-10-16-22)24(46-29)19-45-32(40)21-13-7-4-8-14-21/h4-18,24,28-30H,3,19H2,1-2H3,(H,38,39)/t24-,28-,29+,30-/m1/s1.
What are the key properties of 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid?
6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid has a molecular weight of 654.63 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 15404977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).