[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate

C31H35NO7 — CID 101099088

IUPAC[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
SMILESCC(=O)NC[C@@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H35NO7/c1-22(33)32-18-27-28(35-19-24-12-6-3-7-13-24)29(36-20-25-14-8-4-9-15-25)30(31(39-27)38-23(2)34)37-21-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3,(H,32,33)/t27-,28+,29-,30+,31-/m0/s1
InChIKeyZDYBBJWQJTWATI-LIIQBVBMSA-N
MW533.62 g/mol
LogP4.17
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate

[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate (PubChem CID 101099088) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
PubChem CID101099088
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Name[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
SMILESCC(=O)NC[C@@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H35NO7/c1-22(33)32-18-27-28(35-19-24-12-6-3-7-13-24)29(36-20-25-14-8-4-9-15-25)30(31(39-27)38-23(2)34)37-21-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3,(H,32,33)/t27-,28+,29-,30+,31-/m0/s1
InChIKeyZDYBBJWQJTWATI-LIIQBVBMSA-N
XLogP4.17
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate with MolForge

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Related Compounds

N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate (CID 101099088) is [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate is CC(=O)NC[C@@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate?
The InChIKey is ZDYBBJWQJTWATI-LIIQBVBMSA-N. The full InChI is InChI=1S/C31H35NO7/c1-22(33)32-18-27-28(35-19-24-12-6-3-7-13-24)29(36-20-25-14-8-4-9-15-25)30(31(39-27)38-23(2)34)37-21-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3,(H,32,33)/t27-,28+,29-,30+,31-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate?
[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate has a molecular weight of 533.62 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate is sourced from PubChem (CID 101099088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).