benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate

C21H25NO7 — CID 134970710

IUPACbenzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate
SMILESO=C(NC(CO)[C@H]1OC(O)[C@H](O)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H25NO7/c23-11-16(22-21(26)28-13-15-9-5-2-6-10-15)18-19(17(24)20(25)29-18)27-12-14-7-3-1-4-8-14/h1-10,16-20,23-25H,11-13H2,(H,22,26)/t16?,17-,18-,19-,20?/m1/s1
InChIKeyMBWXXMOOIPJSIY-HWRPDCHHSA-N
MW403.43 g/mol
LogP0.94
Rot. Bonds8

About benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate

benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate (PubChem CID 134970710) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate
PubChem CID134970710
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namebenzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate
SMILESO=C(NC(CO)[C@H]1OC(O)[C@H](O)[C@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H25NO7/c23-11-16(22-21(26)28-13-15-9-5-2-6-10-15)18-19(17(24)20(25)29-18)27-12-14-7-3-1-4-8-14/h1-10,16-20,23-25H,11-13H2,(H,22,26)/t16?,17-,18-,19-,20?/m1/s1
InChIKeyMBWXXMOOIPJSIY-HWRPDCHHSA-N
XLogP0.94
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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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
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CID 4332273

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate?
The IUPAC name of benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate (CID 134970710) is benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate is O=C(NC(CO)[C@H]1OC(O)[C@H](O)[C@H]1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate?
The InChIKey is MBWXXMOOIPJSIY-HWRPDCHHSA-N. The full InChI is InChI=1S/C21H25NO7/c23-11-16(22-21(26)28-13-15-9-5-2-6-10-15)18-19(17(24)20(25)29-18)27-12-14-7-3-1-4-8-14/h1-10,16-20,23-25H,11-13H2,(H,22,26)/t16?,17-,18-,19-,20?/m1/s1.
What are the key properties of benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate?
benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate has a molecular weight of 403.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 134970710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).