N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide

C25H31NO5 — CID 138982650

IUPACN-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide
SMILESC/C=C/[C@H]1OC(CO)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C25H31NO5/c1-3-10-21-23(26-18(2)28)25(30-17-20-13-8-5-9-14-20)24(22(15-27)31-21)29-16-19-11-6-4-7-12-19/h3-14,21-25,27H,15-17H2,1-2H3,(H,26,28)/b10-3+/t21-,22?,23?,24-,25?/m1/s1
InChIKeyXIWZYXQHNFGCKT-NMTADQRRSA-N
MW425.53 g/mol
LogP3.00
Rot. Bonds9

About N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide

N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide (PubChem CID 138982650) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide
PubChem CID138982650
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC NameN-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide
SMILESC/C=C/[C@H]1OC(CO)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C25H31NO5/c1-3-10-21-23(26-18(2)28)25(30-17-20-13-8-5-9-14-20)24(22(15-27)31-21)29-16-19-11-6-4-7-12-19/h3-14,21-25,27H,15-17H2,1-2H3,(H,26,28)/b10-3+/t21-,22?,23?,24-,25?/m1/s1
InChIKeyXIWZYXQHNFGCKT-NMTADQRRSA-N
XLogP3.00
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
(2R,3R,4S)-3-acetamido-4-phenylmethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 44438241
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide (CID 138982650) is N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide is C/C=C/[C@H]1OC(CO)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O.
What is the InChIKey of N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide?
The InChIKey is XIWZYXQHNFGCKT-NMTADQRRSA-N. The full InChI is InChI=1S/C25H31NO5/c1-3-10-21-23(26-18(2)28)25(30-17-20-13-8-5-9-14-20)24(22(15-27)31-21)29-16-19-11-6-4-7-12-19/h3-14,21-25,27H,15-17H2,1-2H3,(H,26,28)/b10-3+/t21-,22?,23?,24-,25?/m1/s1.
What are the key properties of N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide?
N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide is sourced from PubChem (CID 138982650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).