[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate

C28H24O12 — CID 162928169

IUPAC[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OC1C(CO)OC(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C1O
InChIInChI=1S/C28H24O12/c29-11-19-27(40-20(33)7-6-12-4-2-1-3-5-12)25(36)26(37)28(39-19)21-16(32)10-18-22(24(21)35)23(34)13-8-14(30)15(31)9-17(13)38-18/h1-10,19,25-32,35-37H,11H2
InChIKeyGGDCQCYWAMAMQR-UHFFFAOYSA-N
MW552.49 g/mol
LogP1.55
Rot. Bonds5

About [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate

[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate (PubChem CID 162928169) has the molecular formula C28H24O12 and a molecular weight of 552.49 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate
PubChem CID162928169
Molecular FormulaC28H24O12
Molecular Weight552.49 g/mol
Exact Mass552.13
IUPAC Name[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OC1C(CO)OC(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C1O
InChIInChI=1S/C28H24O12/c29-11-19-27(40-20(33)7-6-12-4-2-1-3-5-12)25(36)26(37)28(39-19)21-16(32)10-18-22(24(21)35)23(34)13-8-14(30)15(31)9-17(13)38-18/h1-10,19,25-32,35-37H,11H2
InChIKeyGGDCQCYWAMAMQR-UHFFFAOYSA-N
XLogP1.55
TPSA207.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 51.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate
CID 11432851
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate
CID 101262907
[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate
CID 162872938
[(2S,3R,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163047975
1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 171666845
[4,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoyloxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 75079345
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
CID 102422241
3,6,7-trihydroxy-9-oxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-1-olate
CID 166451876
[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate
CID 14034248
[(2S,3R,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162999272
[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate
CID 163016549
1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 15559963

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate?
The IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate (CID 162928169) is [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)OC1C(CO)OC(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate?
The InChIKey is GGDCQCYWAMAMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O12/c29-11-19-27(40-20(33)7-6-12-4-2-1-3-5-12)25(36)26(37)28(39-19)21-16(32)10-18-22(24(21)35)23(34)13-8-14(30)15(31)9-17(13)38-18/h1-10,19,25-32,35-37H,11H2.
What are the key properties of [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate?
[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate has a molecular weight of 552.49 g/mol, XLogP of 1.55, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162928169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).