(4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

C40H42N2O8 — CID 11828552

IUPAC(4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)[C@H]([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)NC(=O)N1
InChIInChI=1S/C40H42N2O8/c1-27-33(39(43)44)34(42-40(45)41-27)36-38(49-25-31-20-12-5-13-21-31)37(48-24-30-18-10-4-11-19-30)35(47-23-29-16-8-3-9-17-29)32(50-36)26-46-22-28-14-6-2-7-15-28/h2-21,32,34-38H,22-26H2,1H3,(H,43,44)(H2,41,42,45)/t32-,34-,35+,36+,37+,38?/m1/s1
InChIKeyQSLKJINYNIOUGQ-QKEOXOSVSA-N
MW678.78 g/mol
LogP5.77
Rot. Bonds15

About (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid

(4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (PubChem CID 11828552) has the molecular formula C40H42N2O8 and a molecular weight of 678.78 g/mol. Its IUPAC name is (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
PubChem CID11828552
Molecular FormulaC40H42N2O8
Molecular Weight678.78 g/mol
Exact Mass678.29
IUPAC Name(4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)[C@H]([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)NC(=O)N1
InChIInChI=1S/C40H42N2O8/c1-27-33(39(43)44)34(42-40(45)41-27)36-38(49-25-31-20-12-5-13-21-31)37(48-24-30-18-10-4-11-19-30)35(47-23-29-16-8-3-9-17-29)32(50-36)26-46-22-28-14-6-2-7-15-28/h2-21,32,34-38H,22-26H2,1H3,(H,43,44)(H2,41,42,45)/t32-,34-,35+,36+,37+,38?/m1/s1
InChIKeyQSLKJINYNIOUGQ-QKEOXOSVSA-N
XLogP5.77
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

benzyl (4S)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10952804
ethyl (4S)-6-methyl-2-oxo-4-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11136275
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one
CID 165344540
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
ethyl (4R)-2-oxo-4-phenyl-6-[(2S,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11029077
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
1-[(1S,3R,4S,5R,6S,7S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]ethanone
CID 51350318
ethyl (4S)-6-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10919361
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (CID 11828552) is (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid is CC1=C(C(=O)O)[C@H]([C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)NC(=O)N1.
What is the InChIKey of (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
The InChIKey is QSLKJINYNIOUGQ-QKEOXOSVSA-N. The full InChI is InChI=1S/C40H42N2O8/c1-27-33(39(43)44)34(42-40(45)41-27)36-38(49-25-31-20-12-5-13-21-31)37(48-24-30-18-10-4-11-19-30)35(47-23-29-16-8-3-9-17-29)32(50-36)26-46-22-28-14-6-2-7-15-28/h2-21,32,34-38H,22-26H2,1H3,(H,43,44)(H2,41,42,45)/t32-,34-,35+,36+,37+,38?/m1/s1.
What are the key properties of (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid?
(4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid has a molecular weight of 678.78 g/mol, XLogP of 5.77, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 11828552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).