[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

C17H29NO13 — CID 139295943

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILESCCCC(=O)N(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H29NO13/c1-2-3-8(20)18(9-12(23)10(21)6(4-19)30-15(9)26)17(28)29-5-7-11(22)13(24)14(25)16(27)31-7/h6-7,9-16,19,21-27H,2-5H2,1H3/t6-,7-,9-,10-,11-,12-,13+,14-,15?,16?/m1/s1
InChIKeyZQOTWZFFNZRTHW-CMJPAVRVSA-N
MW455.41 g/mol
LogP-4.65
Rot. Bonds6

About [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 139295943) has the molecular formula C17H29NO13 and a molecular weight of 455.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
PubChem CID139295943
Molecular FormulaC17H29NO13
Molecular Weight455.41 g/mol
Exact Mass455.16
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
SMILESCCCC(=O)N(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H29NO13/c1-2-3-8(20)18(9-12(23)10(21)6(4-19)30-15(9)26)17(28)29-5-7-11(22)13(24)14(25)16(27)31-7/h6-7,9-16,19,21-27H,2-5H2,1H3/t6-,7-,9-,10-,11-,12-,13+,14-,15?,16?/m1/s1
InChIKeyZQOTWZFFNZRTHW-CMJPAVRVSA-N
XLogP-4.65
TPSA226.91 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500455.41
LogP ≤ 5-4.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 139295382
[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate
CID 156656662
4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid
CID 139295593
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate
CID 90985973
9H-fluoren-9-ylmethyl N-acetyl-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 175378756
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
N-(pyrrolidin-1-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 139295602
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
ethanol;(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 167433871
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl octadecanoate
CID 11050316

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 139295943) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is CCCC(=O)N(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
The InChIKey is ZQOTWZFFNZRTHW-CMJPAVRVSA-N. The full InChI is InChI=1S/C17H29NO13/c1-2-3-8(20)18(9-12(23)10(21)6(4-19)30-15(9)26)17(28)29-5-7-11(22)13(24)14(25)16(27)31-7/h6-7,9-16,19,21-27H,2-5H2,1H3/t6-,7-,9-,10-,11-,12-,13+,14-,15?,16?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 455.41 g/mol, XLogP of -4.65, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 139295943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).