(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid

C16H16O10 — CID 38360108

IUPAC(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid
SMILESCOC(=O)[C@](O)(CC(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H16O10/c1-25-15(23)16(24,8-11(18)19)13(14(21)22)26-12(20)7-4-9-2-5-10(17)6-3-9/h2-7,13,17,24H,8H2,1H3,(H,18,19)(H,21,22)/b7-4+/t13-,16+/m1/s1
InChIKeyWOCSYFBKPNKGJB-UCCUKHFHSA-N
MW368.29 g/mol
LogP-0.22
Rot. Bonds8

About (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid

(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (PubChem CID 38360108) has the molecular formula C16H16O10 and a molecular weight of 368.29 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid
PubChem CID38360108
Molecular FormulaC16H16O10
Molecular Weight368.29 g/mol
Exact Mass368.07
IUPAC Name(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid
SMILESCOC(=O)[C@](O)(CC(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H16O10/c1-25-15(23)16(24,8-11(18)19)13(14(21)22)26-12(20)7-4-9-2-5-10(17)6-3-9/h2-7,13,17,24H,8H2,1H3,(H,18,19)(H,21,22)/b7-4+/t13-,16+/m1/s1
InChIKeyWOCSYFBKPNKGJB-UCCUKHFHSA-N
XLogP-0.22
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid
CID 85088918
(2S,3S)-2-acetyloxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
CID 162919789
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
(2S,3R)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid
CID 162905688
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
CID 6449879
2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
CID 73043779
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
CID 162900529
methyl 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)-2,2-dimethylpropanoate
CID 177249030
(2R,3S)-2-[3-(4-hydroxyphenyl)prop-2-enoxy]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]pentanedioic acid
CID 123141716
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (CID 38360108) is (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid is COC(=O)[C@](O)(CC(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid?
The InChIKey is WOCSYFBKPNKGJB-UCCUKHFHSA-N. The full InChI is InChI=1S/C16H16O10/c1-25-15(23)16(24,8-11(18)19)13(14(21)22)26-12(20)7-4-9-2-5-10(17)6-3-9/h2-7,13,17,24H,8H2,1H3,(H,18,19)(H,21,22)/b7-4+/t13-,16+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid?
(2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid has a molecular weight of 368.29 g/mol, XLogP of -0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid is sourced from PubChem (CID 38360108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).