(E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid

C15H17NO10 — CID 66980278

IUPAC(E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1[N+](=O)[O-])OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H17NO10/c17-6-10-11(18)12(19)13(20)15(26-10)25-9(14(21)22)5-7-3-1-2-4-8(7)16(23)24/h1-5,10-13,15,17-20H,6H2,(H,21,22)/b9-5+
InChIKeyHTDJSSDRXVLBFA-WEVVVXLNSA-N
MW371.30 g/mol
LogP-1.16
Rot. Bonds6

About (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid

(E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid (PubChem CID 66980278) has the molecular formula C15H17NO10 and a molecular weight of 371.30 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
PubChem CID66980278
Molecular FormulaC15H17NO10
Molecular Weight371.30 g/mol
Exact Mass371.09
IUPAC Name(E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1[N+](=O)[O-])OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H17NO10/c17-6-10-11(18)12(19)13(20)15(26-10)25-9(14(21)22)5-7-3-1-2-4-8(7)16(23)24/h1-5,10-13,15,17-20H,6H2,(H,21,22)/b9-5+
InChIKeyHTDJSSDRXVLBFA-WEVVVXLNSA-N
XLogP-1.16
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(Z)-3-(3-methylphenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
CID 56959376
(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
CID 14464662
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082322
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 40626559
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol
CID 10424348
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
(Z)-3-(2-bromophenyl)-2-[(2R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyprop-2-enoic acid
CID 163437827
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene
CID 174610619
N-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
CID 26470550

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The IUPAC name of (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid (CID 66980278) is (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid is O=C(O)/C(=C\c1ccccc1[N+](=O)[O-])OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
The InChIKey is HTDJSSDRXVLBFA-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H17NO10/c17-6-10-11(18)12(19)13(20)15(26-10)25-9(14(21)22)5-7-3-1-2-4-8(7)16(23)24/h1-5,10-13,15,17-20H,6H2,(H,21,22)/b9-5+.
What are the key properties of (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid?
(E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid has a molecular weight of 371.30 g/mol, XLogP of -1.16, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid is sourced from PubChem (CID 66980278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).