N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C31H35NO5 — CID 146162729

IUPACN-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESC=C[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C31H35NO5/c1-3-27-29(32-23(2)33)31(36-21-26-17-11-6-12-18-26)30(35-20-25-15-9-5-10-16-25)28(37-27)22-34-19-24-13-7-4-8-14-24/h3-18,27-31H,1,19-22H2,2H3,(H,32,33)/t27-,28?,29?,30+,31?/m1/s1
InChIKeyYGWACOMPJBNADD-RJSAWNSSSA-N
MW501.62 g/mol
LogP4.83
Rot. Bonds12

About N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 146162729) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID146162729
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC NameN-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESC=C[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C31H35NO5/c1-3-27-29(32-23(2)33)31(36-21-26-17-11-6-12-18-26)30(35-20-25-15-9-5-10-16-25)28(37-27)22-34-19-24-13-7-4-8-14-24/h3-18,27-31H,1,19-22H2,2H3,(H,32,33)/t27-,28?,29?,30+,31?/m1/s1
InChIKeyYGWACOMPJBNADD-RJSAWNSSSA-N
XLogP4.83
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
CID 102207326
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 11104904
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 146162729) is N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is C=C[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O.
What is the InChIKey of N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is YGWACOMPJBNADD-RJSAWNSSSA-N. The full InChI is InChI=1S/C31H35NO5/c1-3-27-29(32-23(2)33)31(36-21-26-17-11-6-12-18-26)30(35-20-25-15-9-5-10-16-25)28(37-27)22-34-19-24-13-7-4-8-14-24/h3-18,27-31H,1,19-22H2,2H3,(H,32,33)/t27-,28?,29?,30+,31?/m1/s1.
What are the key properties of N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 501.62 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 146162729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).