[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate

C18H21NO8 — CID 21117511

IUPAC[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@]1(CO)O[C@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO8/c1-19-16(24)26-17(9-20)14(22)13(21)15(23)18(25,27-17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-15,20-23,25H,9H2,1H3,(H,19,24)/t13-,14-,15+,17+,18+/m0/s1
InChIKeyCOQQLZIQAVQBDX-KCEFYPGHSA-N
MW379.37 g/mol
LogP-0.86
Rot. Bonds3

About [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate

[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate (PubChem CID 21117511) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate
PubChem CID21117511
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Name[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@]1(CO)O[C@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H21NO8/c1-19-16(24)26-17(9-20)14(22)13(21)15(23)18(25,27-17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-15,20-23,25H,9H2,1H3,(H,19,24)/t13-,14-,15+,17+,18+/m0/s1
InChIKeyCOQQLZIQAVQBDX-KCEFYPGHSA-N
XLogP-0.86
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 54254086
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 57073273
(2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 57181908
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-propoxyoxane-2,3,4,5-tetrol
CID 57206624
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-propan-2-yloxyoxane-2,3,4,5-tetrol
CID 57227180
(2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol
CID 67796198
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol
CID 67827688
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-3-methoxy-6-naphthalen-1-yloxan-2-yl]methyl acetate
CID 67853731
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 69113289
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 69913022
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
CID 69913025
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-propylperoxyoxane-2,3,4-triol
CID 88086875

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate?
The IUPAC name of [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate (CID 21117511) is [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate is CNC(=O)O[C@]1(CO)O[C@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate?
The InChIKey is COQQLZIQAVQBDX-KCEFYPGHSA-N. The full InChI is InChI=1S/C18H21NO8/c1-19-16(24)26-17(9-20)14(22)13(21)15(23)18(25,27-17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-15,20-23,25H,9H2,1H3,(H,19,24)/t13-,14-,15+,17+,18+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate?
[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate has a molecular weight of 379.37 g/mol, XLogP of -0.86, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxan-2-yl] N-methylcarbamate is sourced from PubChem (CID 21117511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).