(E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one

C20H19NO7 — CID 142236837

IUPAC(E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one
SMILESO=NC1C(CO)OC(Oc2ccc(/C=C/C(=O)c3ccccc3)cc2O)C1O
InChIInChI=1S/C20H19NO7/c22-11-17-18(21-26)19(25)20(28-17)27-16-9-7-12(10-15(16)24)6-8-14(23)13-4-2-1-3-5-13/h1-10,17-20,22,24-25H,11H2/b8-6+
InChIKeyHNALVFBYRXCIBB-SOFGYWHQSA-N
MW385.37 g/mol
LogP1.88
Rot. Bonds7

About (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one

(E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one (PubChem CID 142236837) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one
PubChem CID142236837
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name(E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one
SMILESO=NC1C(CO)OC(Oc2ccc(/C=C/C(=O)c3ccccc3)cc2O)C1O
InChIInChI=1S/C20H19NO7/c22-11-17-18(21-26)19(25)20(28-17)27-16-9-7-12(10-15(16)24)6-8-14(23)13-4-2-1-3-5-13/h1-10,17-20,22,24-25H,11H2/b8-6+
InChIKeyHNALVFBYRXCIBB-SOFGYWHQSA-N
XLogP1.88
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid
CID 122463176
(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162983717
(E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 10983454
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]prop-2-en-1-one
CID 102149400
[3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163009987
(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414
(E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163186061
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
CID 162952071
(E)-3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607612
4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzoic acid
CID 11005311
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-[3-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162972665

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one (CID 142236837) is (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one is O=NC1C(CO)OC(Oc2ccc(/C=C/C(=O)c3ccccc3)cc2O)C1O.
What is the InChIKey of (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one?
The InChIKey is HNALVFBYRXCIBB-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H19NO7/c22-11-17-18(21-26)19(25)20(28-17)27-16-9-7-12(10-15(16)24)6-8-14(23)13-4-2-1-3-5-13/h1-10,17-20,22,24-25H,11H2/b8-6+.
What are the key properties of (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one?
(E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one has a molecular weight of 385.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-hydroxy-4-[3-hydroxy-5-(hydroxymethyl)-4-nitrosooxolan-2-yl]oxyphenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 142236837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).