[7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium

C29H25O13+ — CID 11039384

IUPAC[7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
SMILES[H]/[O+]=c1\cc2oc(-c3ccc(O)cc3)cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4cc(O)c(O)c(O)c4)oc(c1)c23
InChIInChI=1S/C29H24O13/c30-10-21-24(36)25(37)26(38)29(41-21)42-28-15-9-18(11-1-3-13(31)4-2-11)39-19-7-14(32)8-20(22(15)19)40-27(28)12-5-16(33)23(35)17(34)6-12/h1-9,21,24-26,29-31,33-38H,10H2/p+1/t21-,24-,25+,26-,29?/m1/s1
InChIKeyUWEUXAYDUQAFRW-RFANTARKSA-O
MW581.51 g/mol
LogP1.52
Rot. Bonds5

About [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium

[7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium (PubChem CID 11039384) has the molecular formula C29H25O13+ and a molecular weight of 581.51 g/mol. Its IUPAC name is [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium.

Molecular Properties

Compound Name[7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
PubChem CID11039384
Molecular FormulaC29H25O13+
Molecular Weight581.51 g/mol
Exact Mass581.13
IUPAC Name[7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
SMILES[H]/[O+]=c1\cc2oc(-c3ccc(O)cc3)cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4cc(O)c(O)c(O)c4)oc(c1)c23
InChIInChI=1S/C29H24O13/c30-10-21-24(36)25(37)26(38)29(41-21)42-28-15-9-18(11-1-3-13(31)4-2-11)39-19-7-14(32)8-20(22(15)19)40-27(28)12-5-16(33)23(35)17(34)6-12/h1-9,21,24-26,29-31,33-38H,10H2/p+1/t21-,24-,25+,26-,29?/m1/s1
InChIKeyUWEUXAYDUQAFRW-RFANTARKSA-O
XLogP1.52
TPSA227.98 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 51.52
H-Bond Donors ≤ 58
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[3-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
CID 102022657
[7-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
CID 102051217
[7-carboxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium chloride
CID 164512842
5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 100903569
3,6,7-trihydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163027427
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 14524430
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 12000607
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72551446
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 74978445
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521834
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5488685
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 86326415

Frequently Asked Questions

What is the IUPAC name of [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?
The IUPAC name of [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium (CID 11039384) is [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium.
What is the SMILES notation for [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?
The canonical SMILES for [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium is [H]/[O+]=c1\cc2oc(-c3ccc(O)cc3)cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4cc(O)c(O)c(O)c4)oc(c1)c23.
What is the InChIKey of [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?
The InChIKey is UWEUXAYDUQAFRW-RFANTARKSA-O. The full InChI is InChI=1S/C29H24O13/c30-10-21-24(36)25(37)26(38)29(41-21)42-28-15-9-18(11-1-3-13(31)4-2-11)39-19-7-14(32)8-20(22(15)19)40-27(28)12-5-16(33)23(35)17(34)6-12/h1-9,21,24-26,29-31,33-38H,10H2/p+1/t21-,24-,25+,26-,29?/m1/s1.
What are the key properties of [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium?
[7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium has a molecular weight of 581.51 g/mol, XLogP of 1.52, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-hydroxyphenyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium is sourced from PubChem (CID 11039384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).