[2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

C23H24O11 — CID 20981770

IUPAC[2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILESCC(=O)OC1C(O)C(C)OC(Oc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2O)C1O
InChIInChI=1S/C23H24O11/c1-10-18(28)22(33-11(2)24)21(31)23(32-10)34-17-8-5-13(19(29)20(17)30)14(25)6-3-12-4-7-15(26)16(27)9-12/h3-10,18,21-23,26-31H,1-2H3
InChIKeyCNXWGHWKPZQFNB-UHFFFAOYSA-N
MW476.43 g/mol
LogP1.18
Rot. Bonds6

About [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

[2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate (PubChem CID 20981770) has the molecular formula C23H24O11 and a molecular weight of 476.43 g/mol. Its IUPAC name is [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
PubChem CID20981770
Molecular FormulaC23H24O11
Molecular Weight476.43 g/mol
Exact Mass476.13
IUPAC Name[2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILESCC(=O)OC1C(O)C(C)OC(Oc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2O)C1O
InChIInChI=1S/C23H24O11/c1-10-18(28)22(33-11(2)24)21(31)23(32-10)34-17-8-5-13(19(29)20(17)30)14(25)6-3-12-4-7-15(26)16(27)9-12/h3-10,18,21-23,26-31H,1-2H3
InChIKeyCNXWGHWKPZQFNB-UHFFFAOYSA-N
XLogP1.18
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.43
LogP ≤ 51.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 6478426
[4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate
CID 162895187
[(2R,3S,4S,5R,6S)-6-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162906029
(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
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10908299
(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
3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162871189
[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163193144
[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162968681
2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,5-dihydroxyoxan-2-yl]oxybenzoic acid
CID 162947232
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 163189627

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The IUPAC name of [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate (CID 20981770) is [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The canonical SMILES for [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate is CC(=O)OC1C(O)C(C)OC(Oc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2O)C1O.
What is the InChIKey of [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
The InChIKey is CNXWGHWKPZQFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O11/c1-10-18(28)22(33-11(2)24)21(31)23(32-10)34-17-8-5-13(19(29)20(17)30)14(25)6-3-12-4-7-15(26)16(27)9-12/h3-10,18,21-23,26-31H,1-2H3.
What are the key properties of [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate?
[2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate has a molecular weight of 476.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 20981770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).