prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

C34H37NO7 — CID 134833116

IUPACprop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESC#CCOC(=O)C[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C34H37NO7/c1-3-19-39-31(37)20-29-32(35-25(2)36)34(41-23-28-17-11-6-12-18-28)33(40-22-27-15-9-5-10-16-27)30(42-29)24-38-21-26-13-7-4-8-14-26/h1,4-18,29-30,32-34H,19-24H2,2H3,(H,35,36)/t29-,30?,32?,33-,34?/m1/s1
InChIKeyQOHRUCSRVNWUOK-AMSVMAACSA-N
MW571.67 g/mol
LogP4.21
Rot. Bonds14

About prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 134833116) has the molecular formula C34H37NO7 and a molecular weight of 571.67 g/mol. Its IUPAC name is prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID134833116
Molecular FormulaC34H37NO7
Molecular Weight571.67 g/mol
Exact Mass571.26
IUPAC Nameprop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESC#CCOC(=O)C[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C34H37NO7/c1-3-19-39-31(37)20-29-32(35-25(2)36)34(41-23-28-17-11-6-12-18-28)33(40-22-27-15-9-5-10-16-27)30(42-29)24-38-21-26-13-7-4-8-14-26/h1,4-18,29-30,32-34H,19-24H2,2H3,(H,35,36)/t29-,30?,32?,33-,34?/m1/s1
InChIKeyQOHRUCSRVNWUOK-AMSVMAACSA-N
XLogP4.21
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate with MolForge

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Related Compounds

sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
CID 90664077
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
methyl (3S,4R,5S,6R)-5-acetamido-2-fluoro-4-phenylmethoxy-3-phenylselanyl-6-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylate
CID 13963372
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91399124
[(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 91523396
[5-Acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 45481165
[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2R,3S)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
CID 18664548
[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-5-[[(2S,3R)-2-fluoro-3-tetradecanoyloxytetradecanoyl]amino]-2-(phenylmethoxymethoxymethyl)-6-prop-2-enoxyoxan-4-yl] tetradecanoate
CID 18664565
[(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate
CID 18664569
[(2R,3S,4R,5R,6R)-5-[(2,2-difluoro-3-phenylmethoxycarbonyloxytetradecanoyl)amino]-3-hydroxy-2-(phenylmethoxycarbonyloxymethyl)-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 18664582
ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate
CID 57411082

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 134833116) is prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is C#CCOC(=O)C[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O.
What is the InChIKey of prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is QOHRUCSRVNWUOK-AMSVMAACSA-N. The full InChI is InChI=1S/C34H37NO7/c1-3-19-39-31(37)20-29-32(35-25(2)36)34(41-23-28-17-11-6-12-18-28)33(40-22-27-15-9-5-10-16-27)30(42-29)24-38-21-26-13-7-4-8-14-26/h1,4-18,29-30,32-34H,19-24H2,2H3,(H,35,36)/t29-,30?,32?,33-,34?/m1/s1.
What are the key properties of prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 571.67 g/mol, XLogP of 4.21, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 134833116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).