[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate

C15H13NO6 — CID 90076609

IUPAC[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate
SMILESNc1cc(O)ccc1/C=C/C(=O)Oc1coc(CO)cc1=O
InChIInChI=1S/C15H13NO6/c16-12-5-10(18)3-1-9(12)2-4-15(20)22-14-8-21-11(7-17)6-13(14)19/h1-6,8,17-18H,7,16H2/b4-2+
InChIKeyXHTIIBDEKYOZTQ-DUXPYHPUSA-N
MW303.27 g/mol
LogP1.04
Rot. Bonds4

About [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate

[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate (PubChem CID 90076609) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate
PubChem CID90076609
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate
SMILESNc1cc(O)ccc1/C=C/C(=O)Oc1coc(CO)cc1=O
InChIInChI=1S/C15H13NO6/c16-12-5-10(18)3-1-9(12)2-4-15(20)22-14-8-21-11(7-17)6-13(14)19/h1-6,8,17-18H,7,16H2/b4-2+
InChIKeyXHTIIBDEKYOZTQ-DUXPYHPUSA-N
XLogP1.04
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

a-Amino-p-hydroxyhydrocinnamic acid
CID 19901184
(3-Amino-4-methylphenoxy)acetic acid
CID 235526
(2Z)-3-(2-amino-4-methoxyphenyl)-2-fluoroprop-2-enoic acid
CID 165890625
2-(3-Amino-4-(trifluoromethyl)phenoxy)acetic acid
CID 171392192
(E)-4-(2-amino-4-hydroxyphenyl)but-3-en-2-one
CID 23591370
3-(2-Amino-4-methoxyphenyl)prop-2-enoic acid
CID 53683042
3-(2-Amino-4-hydroxyphenyl)prop-2-enoic acid
CID 54272053
(E)-3-(2-amino-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 66774101
3-(2-Amino-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 66774102
(E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid
CID 67504155
(E)-3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 68545134
3-[2-Amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 68545138

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate (CID 90076609) is [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate is Nc1cc(O)ccc1/C=C/C(=O)Oc1coc(CO)cc1=O.
What is the InChIKey of [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate?
The InChIKey is XHTIIBDEKYOZTQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H13NO6/c16-12-5-10(18)3-1-9(12)2-4-15(20)22-14-8-21-11(7-17)6-13(14)19/h1-6,8,17-18H,7,16H2/b4-2+.
What are the key properties of [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate?
[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate has a molecular weight of 303.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 90076609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).