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

C27H33NO6 — CID 102207326

IUPAC[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
SMILESC=CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C27H33NO6/c1-4-11-23-25(28-19(2)29)27(33-20(3)30)26(32-17-22-14-9-6-10-15-22)24(34-23)18-31-16-21-12-7-5-8-13-21/h4-10,12-15,23-27H,1,11,16-18H2,2-3H3,(H,28,29)/t23-,24-,25+,26-,27-/m1/s1
InChIKeyYRPRUTHHLXTFME-IURCNINISA-N
MW467.56 g/mol
LogP3.57
Rot. Bonds11

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

[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate (PubChem CID 102207326) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
PubChem CID102207326
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
SMILESC=CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C27H33NO6/c1-4-11-23-25(28-19(2)29)27(33-20(3)30)26(32-17-22-14-9-6-10-15-22)24(34-23)18-31-16-21-12-7-5-8-13-21/h4-10,12-15,23-27H,1,11,16-18H2,2-3H3,(H,28,29)/t23-,24-,25+,26-,27-/m1/s1
InChIKeyYRPRUTHHLXTFME-IURCNINISA-N
XLogP3.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 101430538
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate (CID 102207326) is [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate is C=CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate?
The InChIKey is YRPRUTHHLXTFME-IURCNINISA-N. The full InChI is InChI=1S/C27H33NO6/c1-4-11-23-25(28-19(2)29)27(33-20(3)30)26(32-17-22-14-9-6-10-15-22)24(34-23)18-31-16-21-12-7-5-8-13-21/h4-10,12-15,23-27H,1,11,16-18H2,2-3H3,(H,28,29)/t23-,24-,25+,26-,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate?
[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate has a molecular weight of 467.56 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate is sourced from PubChem (CID 102207326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).