1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea

C15H30N2O9 — CID 71182554

IUPAC1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea
SMILESCC[C@@H](O)[C@@H](O)[C@H](COC1OC(COC)C(O)C(O)C1O)NC(=O)NC
InChIInChI=1S/C15H30N2O9/c1-4-8(18)10(19)7(17-15(23)16-2)5-25-14-13(22)12(21)11(20)9(26-14)6-24-3/h7-14,18-22H,4-6H2,1-3H3,(H2,16,17,23)/t7-,8+,9?,10-,11?,12?,13?,14?/m0/s1
InChIKeyZLOWWXCJHZSOBL-UOYQSNEESA-N
MW382.41 g/mol
LogP-3.11
Rot. Bonds9

About 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea

1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea (PubChem CID 71182554) has the molecular formula C15H30N2O9 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea
PubChem CID71182554
Molecular FormulaC15H30N2O9
Molecular Weight382.41 g/mol
Exact Mass382.20
IUPAC Name1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea
SMILESCC[C@@H](O)[C@@H](O)[C@H](COC1OC(COC)C(O)C(O)C1O)NC(=O)NC
InChIInChI=1S/C15H30N2O9/c1-4-8(18)10(19)7(17-15(23)16-2)5-25-14-13(22)12(21)11(20)9(26-14)6-24-3/h7-14,18-22H,4-6H2,1-3H3,(H2,16,17,23)/t7-,8+,9?,10-,11?,12?,13?,14?/m0/s1
InChIKeyZLOWWXCJHZSOBL-UOYQSNEESA-N
XLogP-3.11
TPSA169.97 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 5-3.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 70987444
N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide
CID 90899203
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-2-hydroxypropanamide
CID 91511264
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide
CID 174184110
[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate
CID 118121740
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894
N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
CID 25147314
(5R,6S,7S)-5,6-dihydroxy-N-methyl-7-(octanoylamino)-8-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide
CID 159535873
9-(8-bromooctanoylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]nonanamide
CID 130468251
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxydocosanamide
CID 14586584
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxytricosanamide
CID 101389346
N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexadecanamide
CID 163115479

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea?
The IUPAC name of 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea (CID 71182554) is 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea?
The canonical SMILES for 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea is CC[C@@H](O)[C@@H](O)[C@H](COC1OC(COC)C(O)C(O)C1O)NC(=O)NC.
What is the InChIKey of 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea?
The InChIKey is ZLOWWXCJHZSOBL-UOYQSNEESA-N. The full InChI is InChI=1S/C15H30N2O9/c1-4-8(18)10(19)7(17-15(23)16-2)5-25-14-13(22)12(21)11(20)9(26-14)6-24-3/h7-14,18-22H,4-6H2,1-3H3,(H2,16,17,23)/t7-,8+,9?,10-,11?,12?,13?,14?/m0/s1.
What are the key properties of 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea?
1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea has a molecular weight of 382.41 g/mol, XLogP of -3.11, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea is sourced from PubChem (CID 71182554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).