(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid

C24H22O10 — CID 10743045

IUPAC(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
SMILESCOc1cc(/C=C/[13C](=O)O)cc(-c2cc(/C=C/[13C](=O)O)cc(OC)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C24H22O10/c1-13(25)33-23-17(9-15(5-7-21(27)28)11-19(23)31-3)18-10-16(6-8-22(29)30)12-20(32-4)24(18)34-14(2)26/h5-12H,1-4H3,(H,27,28)(H,29,30)/b7-5+,8-6+/i21+1,22+1
InChIKeyZHLZJZOAIIBAKO-APNPDLHLSA-N
MW472.41 g/mol
LogP3.42
Rot. Bonds9

About (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid

(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid (PubChem CID 10743045) has the molecular formula C24H22O10 and a molecular weight of 472.41 g/mol. Its IUPAC name is (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
PubChem CID10743045
Molecular FormulaC24H22O10
Molecular Weight472.41 g/mol
Exact Mass472.13
IUPAC Name(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
SMILESCOc1cc(/C=C/[13C](=O)O)cc(-c2cc(/C=C/[13C](=O)O)cc(OC)c2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C24H22O10/c1-13(25)33-23-17(9-15(5-7-21(27)28)11-19(23)31-3)18-10-16(6-8-22(29)30)12-20(32-4)24(18)34-14(2)26/h5-12H,1-4H3,(H,27,28)(H,29,30)/b7-5+,8-6+/i21+1,22+1
InChIKeyZHLZJZOAIIBAKO-APNPDLHLSA-N
XLogP3.42
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
CID 163044614
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid (CID 10743045) is (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid is COc1cc(/C=C/[13C](=O)O)cc(-c2cc(/C=C/[13C](=O)O)cc(OC)c2OC(C)=O)c1OC(C)=O.
What is the InChIKey of (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid?
The InChIKey is ZHLZJZOAIIBAKO-APNPDLHLSA-N. The full InChI is InChI=1S/C24H22O10/c1-13(25)33-23-17(9-15(5-7-21(27)28)11-19(23)31-3)18-10-16(6-8-22(29)30)12-20(32-4)24(18)34-14(2)26/h5-12H,1-4H3,(H,27,28)(H,29,30)/b7-5+,8-6+/i21+1,22+1.
What are the key properties of (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid?
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid has a molecular weight of 472.41 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid is sourced from PubChem (CID 10743045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).