[3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C30H26O11 — CID 162866445

IUPAC[3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O
InChIInChI=1S/C30H26O11/c31-18-9-6-16(7-10-18)8-11-25(34)38-15-24-27(35)28(36)29(37)30(41-24)39-19-12-20(32)26-21(33)14-22(40-23(26)13-19)17-4-2-1-3-5-17/h1-14,24,27-32,35-37H,15H2
InChIKeyZPLXYNINCOZMOC-UHFFFAOYSA-N
MW562.53 g/mol
LogP2.31
Rot. Bonds7

About [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162866445) has the molecular formula C30H26O11 and a molecular weight of 562.53 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID162866445
Molecular FormulaC30H26O11
Molecular Weight562.53 g/mol
Exact Mass562.15
IUPAC Name[3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O
InChIInChI=1S/C30H26O11/c31-18-9-6-16(7-10-18)8-11-25(34)38-15-24-27(35)28(36)29(37)30(41-24)39-19-12-20(32)26-21(33)14-22(40-23(26)13-19)17-4-2-1-3-5-17/h1-14,24,27-32,35-37H,15H2
InChIKeyZPLXYNINCOZMOC-UHFFFAOYSA-N
XLogP2.31
TPSA176.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162916367
[(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 122625276
[(2S,3S,4R,5S,6R)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162966718
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163191424
[(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163097969
[6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 131752830
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163039223
[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162959880
[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163189540
[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162981245
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162882975
[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 74977534

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 162866445) is [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is ZPLXYNINCOZMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O11/c31-18-9-6-16(7-10-18)8-11-25(34)38-15-24-27(35)28(36)29(37)30(41-24)39-19-12-20(32)26-21(33)14-22(40-23(26)13-19)17-4-2-1-3-5-17/h1-14,24,27-32,35-37H,15H2.
What are the key properties of [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
[3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 562.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162866445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).