[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate

C16H23NO8 — CID 141490851

IUPAC[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1ccc(O[C@]2(O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H23NO8/c1-3-17-15(21)23-8-10-4-6-11(7-5-10)25-16(22)14(20)13(19)12(18)9(2)24-16/h4-7,9,12-14,18-20,22H,3,8H2,1-2H3,(H,17,21)/t9-,12-,13+,14+,16+/m0/s1
InChIKeyAAGLDBHWTYIQHK-ZOSCBJAVSA-N
MW357.36 g/mol
LogP-0.54
Rot. Bonds5

About [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate

[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate (PubChem CID 141490851) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate
PubChem CID141490851
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1ccc(O[C@]2(O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H23NO8/c1-3-17-15(21)23-8-10-4-6-11(7-5-10)25-16(22)14(20)13(19)12(18)9(2)24-16/h4-7,9,12-14,18-20,22H,3,8H2,1-2H3,(H,17,21)/t9-,12-,13+,14+,16+/m0/s1
InChIKeyAAGLDBHWTYIQHK-ZOSCBJAVSA-N
XLogP-0.54
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea
CID 178182279
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-[2-[4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]ethyl]carbamate
CID 11102328
(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 167158496
2-[(4-ethylphenyl)methoxycarbonylamino]acetic acid
CID 95452896
3,3-diethyl-1-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylic acid
CID 165485509
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
ethane;(4-methoxyphenyl)methyl N-(1-ethylcyclopropyl)carbamate
CID 144672490

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate?
The IUPAC name of [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate (CID 141490851) is [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate.
What is the SMILES notation for [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate?
The canonical SMILES for [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate is CCNC(=O)OCc1ccc(O[C@]2(O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate?
The InChIKey is AAGLDBHWTYIQHK-ZOSCBJAVSA-N. The full InChI is InChI=1S/C16H23NO8/c1-3-17-15(21)23-8-10-4-6-11(7-5-10)25-16(22)14(20)13(19)12(18)9(2)24-16/h4-7,9,12-14,18-20,22H,3,8H2,1-2H3,(H,17,21)/t9-,12-,13+,14+,16+/m0/s1.
What are the key properties of [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate?
[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate has a molecular weight of 357.36 g/mol, XLogP of -0.54, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl N-ethylcarbamate is sourced from PubChem (CID 141490851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).