[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate

C15H21NO9 — CID 11078863

IUPAC[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C15H21NO9/c17-6-10-11(20)13(12(21)14(22)24-10)25-15(23)16-4-3-7-1-2-8(18)9(19)5-7/h1-2,5,10-14,17-22H,3-4,6H2,(H,16,23)/t10-,11-,12-,13+,14-/m1/s1
InChIKeyJREHHIKFOJHBSR-XGFWRYKXSA-N
MW359.33 g/mol
LogP-1.83
Rot. Bonds5

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

[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate (PubChem CID 11078863) has the molecular formula C15H21NO9 and a molecular weight of 359.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate
PubChem CID11078863
Molecular FormulaC15H21NO9
Molecular Weight359.33 g/mol
Exact Mass359.12
IUPAC Name[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C15H21NO9/c17-6-10-11(20)13(12(21)14(22)24-10)25-15(23)16-4-3-7-1-2-8(18)9(19)5-7/h1-2,5,10-14,17-22H,3-4,6H2,(H,16,23)/t10-,11-,12-,13+,14-/m1/s1
InChIKeyJREHHIKFOJHBSR-XGFWRYKXSA-N
XLogP-1.83
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.33
LogP ≤ 5-1.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57337917
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 102239067
[(2R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-hydroxybenzoate
CID 142307944
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 78385414
[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)propanoate
CID 11968362
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 85355170
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine
CID 158576391
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 101239089
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
CID 102340681
3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 171363575
[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate
CID 162940044
[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-methylbut-2-enoate
CID 163084155

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate (CID 11078863) is [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate is O=C(NCCc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate?
The InChIKey is JREHHIKFOJHBSR-XGFWRYKXSA-N. The full InChI is InChI=1S/C15H21NO9/c17-6-10-11(20)13(12(21)14(22)24-10)25-15(23)16-4-3-7-1-2-8(18)9(19)5-7/h1-2,5,10-14,17-22H,3-4,6H2,(H,16,23)/t10-,11-,12-,13+,14-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate?
[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate has a molecular weight of 359.33 g/mol, XLogP of -1.83, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate is sourced from PubChem (CID 11078863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).