methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate

C33H38O9 — CID 170518379

IUPACmethyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)O[C@@H]1OC(COC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H38O9/c1-23(32(35)36-3)41-33-31(40-21-27-17-11-6-12-18-27)30(39-20-26-15-9-5-10-16-26)29(28(42-33)22-37-24(2)34)38-19-25-13-7-4-8-14-25/h4-18,23,28-31,33H,19-22H2,1-3H3/t23-,28?,29-,30-,31?,33+/m0/s1
InChIKeyUEMYDHXMRZYYHK-MRRRIGKNSA-N
MW578.66 g/mol
LogP4.61
Rot. Bonds14

About methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate

methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate (PubChem CID 170518379) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate
PubChem CID170518379
Molecular FormulaC33H38O9
Molecular Weight578.66 g/mol
Exact Mass578.25
IUPAC Namemethyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate
SMILESCOC(=O)[C@H](C)O[C@@H]1OC(COC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H38O9/c1-23(32(35)36-3)41-33-31(40-21-27-17-11-6-12-18-27)30(39-20-26-15-9-5-10-16-26)29(28(42-33)22-37-24(2)34)38-19-25-13-7-4-8-14-25/h4-18,23,28-31,33H,19-22H2,1-3H3/t23-,28?,29-,30-,31?,33+/m0/s1
InChIKeyUEMYDHXMRZYYHK-MRRRIGKNSA-N
XLogP4.61
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate
CID 170858200
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
N-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]acetamide
CID 90113504
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate (CID 170518379) is methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate is COC(=O)[C@H](C)O[C@@H]1OC(COC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate?
The InChIKey is UEMYDHXMRZYYHK-MRRRIGKNSA-N. The full InChI is InChI=1S/C33H38O9/c1-23(32(35)36-3)41-33-31(40-21-27-17-11-6-12-18-27)30(39-20-26-15-9-5-10-16-26)29(28(42-33)22-37-24(2)34)38-19-25-13-7-4-8-14-25/h4-18,23,28-31,33H,19-22H2,1-3H3/t23-,28?,29-,30-,31?,33+/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate?
methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate has a molecular weight of 578.66 g/mol, XLogP of 4.61, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 170518379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).