7-hydroxy-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-one

C25H24O13 — CID 136740013

IUPAC7-hydroxy-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-one
SMILESCOc1cc(-c2oc3cc(=O)cc4oc(O)cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c43)cc(OC)c1O
InChIInChI=1S/C25H24O13/c1-33-14-3-9(4-15(34-2)19(14)29)23-24(38-25-22(32)21(31)20(30)16(8-26)37-25)11-7-17(28)35-12-5-10(27)6-13(36-23)18(11)12/h3-7,16,20-22,25-26,28-32H,8H2,1-2H3/t16-,20-,21+,22-,25+/m1/s1
InChIKeyZHRWIFDUQBVARB-DCNRUEEBSA-N
MW532.45 g/mol
LogP0.81
Rot. Bonds6

About 7-hydroxy-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-one

7-hydroxy-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-one (PubChem CID 136740013) has the molecular formula C25H24O13 and a molecular weight of 532.45 g/mol. Its IUPAC name is 7-hydroxy-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-one.

Molecular Properties

Compound Name7-hydroxy-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-one
PubChem CID136740013
Molecular FormulaC25H24O13
Molecular Weight532.45 g/mol
Exact Mass532.12
IUPAC Name7-hydroxy-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-one
SMILESCOc1cc(-c2oc3cc(=O)cc4oc(O)cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c43)cc(OC)c1O
InChIInChI=1S/C25H24O13/c1-33-14-3-9(4-15(34-2)19(14)29)23-24(38-25-22(32)21(31)20(30)16(8-26)37-25)11-7-17(28)35-12-5-10(27)6-13(36-23)18(11)12/h3-7,16,20-22,25-26,28-32H,8H2,1-2H3/t16-,20-,21+,22-,25+/m1/s1
InChIKeyZHRWIFDUQBVARB-DCNRUEEBSA-N
XLogP0.81
TPSA201.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 7-hydroxy-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-one with MolForge

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Related Compounds

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035311
3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 162918736
[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-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 162916810
7-[2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]ethenyl]-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-one
CID 136764952
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978483
[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-[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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-one
CID 136728909
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163106354
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 122213617
5-hydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162848548

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-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-one?
The IUPAC name of 7-hydroxy-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-one (CID 136740013) is 7-hydroxy-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-one.
What is the SMILES notation for 7-hydroxy-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-one?
The canonical SMILES for 7-hydroxy-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-one is COc1cc(-c2oc3cc(=O)cc4oc(O)cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c43)cc(OC)c1O.
What is the InChIKey of 7-hydroxy-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-one?
The InChIKey is ZHRWIFDUQBVARB-DCNRUEEBSA-N. The full InChI is InChI=1S/C25H24O13/c1-33-14-3-9(4-15(34-2)19(14)29)23-24(38-25-22(32)21(31)20(30)16(8-26)37-25)11-7-17(28)35-12-5-10(27)6-13(36-23)18(11)12/h3-7,16,20-22,25-26,28-32H,8H2,1-2H3/t16-,20-,21+,22-,25+/m1/s1.
What are the key properties of 7-hydroxy-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-one?
7-hydroxy-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-one has a molecular weight of 532.45 g/mol, XLogP of 0.81, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-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-one is sourced from PubChem (CID 136740013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).