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

C42H46N2O8 — CID 11136275

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H46N2O8/c1-3-48-41(45)35-29(2)43-42(46)44-36(35)38-40(51-27-33-22-14-7-15-23-33)39(50-26-32-20-12-6-13-21-32)37(49-25-31-18-10-5-11-19-31)34(52-38)28-47-24-30-16-8-4-9-17-30/h4-23,34,36-40H,3,24-28H2,1-2H3,(H2,43,44,46)/t34-,36+,37-,38+,39+,40?/m1/s1
InChIKeyAALFQAIXWFYHFJ-LWSGYBNNSA-N
MW706.84 g/mol
LogP6.25
Rot. Bonds16

About 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

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 (PubChem CID 11136275) has the molecular formula C42H46N2O8 and a molecular weight of 706.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11136275
Molecular FormulaC42H46N2O8
Molecular Weight706.84 g/mol
Exact Mass706.33
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H46N2O8/c1-3-48-41(45)35-29(2)43-42(46)44-36(35)38-40(51-27-33-22-14-7-15-23-33)39(50-26-32-20-12-6-13-21-32)37(49-25-31-18-10-5-11-19-31)34(52-38)28-47-24-30-16-8-4-9-17-30/h4-23,34,36-40H,3,24-28H2,1-2H3,(H2,43,44,46)/t34-,36+,37-,38+,39+,40?/m1/s1
InChIKeyAALFQAIXWFYHFJ-LWSGYBNNSA-N
XLogP6.25
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

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
(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
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
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,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 (2S,3R)-2,3-dihydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 73056054
(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 2-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 142688383
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is AALFQAIXWFYHFJ-LWSGYBNNSA-N. The full InChI is InChI=1S/C42H46N2O8/c1-3-48-41(45)35-29(2)43-42(46)44-36(35)38-40(51-27-33-22-14-7-15-23-33)39(50-26-32-20-12-6-13-21-32)37(49-25-31-18-10-5-11-19-31)34(52-38)28-47-24-30-16-8-4-9-17-30/h4-23,34,36-40H,3,24-28H2,1-2H3,(H2,43,44,46)/t34-,36+,37-,38+,39+,40?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 706.84 g/mol, XLogP of 6.25, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11136275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).