[(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate

C41H45NO11S — CID 87402049

IUPAC[(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate
SMILESC=CCO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H45NO11S/c1-3-25-47-40-39(49-27-32-15-9-5-10-16-32)38(48-26-31-13-7-4-8-14-31)37(35(52-40)29-51-54(45,46)34-21-19-30(2)20-22-34)53-36(43)23-24-42-41(44)50-28-33-17-11-6-12-18-33/h3-22,35,37-40H,1,23-29H2,2H3,(H,42,44)/t35-,37-,38+,39-,40-/m1/s1
InChIKeyYKEFKUXDEYTNIC-HRSAFRLBSA-N
MW759.87 g/mol
LogP6.03
Rot. Bonds19

About [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate

[(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 87402049) has the molecular formula C41H45NO11S and a molecular weight of 759.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate
PubChem CID87402049
Molecular FormulaC41H45NO11S
Molecular Weight759.87 g/mol
Exact Mass759.27
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate
SMILESC=CCO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H45NO11S/c1-3-25-47-40-39(49-27-32-15-9-5-10-16-32)38(48-26-31-13-7-4-8-14-31)37(35(52-40)29-51-54(45,46)34-21-19-30(2)20-22-34)53-36(43)23-24-42-41(44)50-28-33-17-11-6-12-18-33/h3-22,35,37-40H,1,23-29H2,2H3,(H,42,44)/t35-,37-,38+,39-,40-/m1/s1
InChIKeyYKEFKUXDEYTNIC-HRSAFRLBSA-N
XLogP6.03
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.87
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102401812
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 171122923
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate
CID 132515137
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-methylbenzenesulfonate
CID 87290316
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid
CID 57333626
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583
[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
CID 59439985
[(2S,3S,4S,5R)-6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
CID 87522204
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30,35-pentakis[(4-methylphenyl)sulfonyloxymethyl]-10-(phenylmethoxycarbonylaminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 10772913
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate (CID 87402049) is [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate is C=CCO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)CCNC(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YKEFKUXDEYTNIC-HRSAFRLBSA-N. The full InChI is InChI=1S/C41H45NO11S/c1-3-25-47-40-39(49-27-32-15-9-5-10-16-32)38(48-26-31-13-7-4-8-14-31)37(35(52-40)29-51-54(45,46)34-21-19-30(2)20-22-34)53-36(43)23-24-42-41(44)50-28-33-17-11-6-12-18-33/h3-22,35,37-40H,1,23-29H2,2H3,(H,42,44)/t35-,37-,38+,39-,40-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate?
[(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 759.87 g/mol, XLogP of 6.03, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-yl] 3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 87402049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).