[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane

C17H27NO7 — CID 164565475

IUPAC[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane
SMILESCC.CNC(=O)OCc1ccc(OC2CC(O)C(O)C(CO)O2)cc1
InChIInChI=1S/C15H21NO7.C2H6/c1-16-15(20)21-8-9-2-4-10(5-3-9)22-13-6-11(18)14(19)12(7-17)23-13;1-2/h2-5,11-14,17-19H,6-8H2,1H3,(H,16,20);1-2H3
InChIKeyGUGZOFQJNRVAMC-UHFFFAOYSA-N
MW357.40 g/mol
LogP0.78
Rot. Bonds5

About [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane

[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane (PubChem CID 164565475) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane.

Molecular Properties

Compound Name[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane
PubChem CID164565475
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane
SMILESCC.CNC(=O)OCc1ccc(OC2CC(O)C(O)C(CO)O2)cc1
InChIInChI=1S/C15H21NO7.C2H6/c1-16-15(20)21-8-9-2-4-10(5-3-9)22-13-6-11(18)14(19)12(7-17)23-13;1-2/h2-5,11-14,17-19H,6-8H2,1H3,(H,16,20);1-2H3
InChIKeyGUGZOFQJNRVAMC-UHFFFAOYSA-N
XLogP0.78
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
CID 164565492
propan-2-yl (2S)-2-[[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-imino-5-oxohexanoate
CID 139325672
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
ethane;(2R,3R,4R,6S)-2-(hydroxymethyl)-6-(6-methylnaphthalen-2-yl)oxyoxane-3,4-diol
CID 142969500
(2S,3S,4S,5S)-3,4,5-trihydroxy-5-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 167158496
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one;methanol
CID 160690147
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one
CID 59967030

Frequently Asked Questions

What is the IUPAC name of [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane?
The IUPAC name of [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane (CID 164565475) is [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane.
What is the SMILES notation for [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane?
The canonical SMILES for [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane is CC.CNC(=O)OCc1ccc(OC2CC(O)C(O)C(CO)O2)cc1.
What is the InChIKey of [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane?
The InChIKey is GUGZOFQJNRVAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7.C2H6/c1-16-15(20)21-8-9-2-4-10(5-3-9)22-13-6-11(18)14(19)12(7-17)23-13;1-2/h2-5,11-14,17-19H,6-8H2,1H3,(H,16,20);1-2H3.
What are the key properties of [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane?
[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane has a molecular weight of 357.40 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane is sourced from PubChem (CID 164565475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).