9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one

C21H18O9 — CID 77410199

IUPAC9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
SMILESO=c1cc(-c2cccc(O)c2)oc2cc3c(c(O)c12)C1OC(CO)C(O)C(O)C1O3
InChIInChI=1S/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-2-1-3-9(23)4-8/h1-6,14,17,19-23,25-27H,7H2
InChIKeyACMMRMCOFJZDKD-UHFFFAOYSA-N
MW414.37 g/mol
LogP0.79
Rot. Bonds2

About 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one

9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one (PubChem CID 77410199) has the molecular formula C21H18O9 and a molecular weight of 414.37 g/mol. Its IUPAC name is 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one.

Molecular Properties

Compound Name9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
PubChem CID77410199
Molecular FormulaC21H18O9
Molecular Weight414.37 g/mol
Exact Mass414.10
IUPAC Name9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
SMILESO=c1cc(-c2cccc(O)c2)oc2cc3c(c(O)c12)C1OC(CO)C(O)C(O)C1O3
InChIInChI=1S/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-2-1-3-9(23)4-8/h1-6,14,17,19-23,25-27H,7H2
InChIKeyACMMRMCOFJZDKD-UHFFFAOYSA-N
XLogP0.79
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one with MolForge

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Related Compounds

(11S,13R,14S,15S,16S)-5-(3,4-dihydroxyphenyl)-9,14,15-trihydroxy-13-(hydroxymethyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one;(11S,13R,14S,15S,16S)-5-(3,5-dihydroxyphenyl)-9,14,15-trihydroxy-13-(hydroxymethyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one;(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one;(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
CID 157181424
(11S,13R,14S,15S,16S)-9,14,15-trihydroxy-13-(hydroxymethyl)-5-(4-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one
CID 11269948
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163087862
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162899898
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one;dihydrate
CID 71586942
5,6-dihydroxy-2-phenyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22855482
5,6-dihydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 623002
6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 154831638
6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 163104503
6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162942272
6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74977563

Frequently Asked Questions

What is the IUPAC name of 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one?
The IUPAC name of 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one (CID 77410199) is 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one.
What is the SMILES notation for 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one?
The canonical SMILES for 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one is O=c1cc(-c2cccc(O)c2)oc2cc3c(c(O)c12)C1OC(CO)C(O)C(O)C1O3.
What is the InChIKey of 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one?
The InChIKey is ACMMRMCOFJZDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O9/c22-7-14-17(25)19(27)21-20(30-14)16-13(29-21)6-12-15(18(16)26)10(24)5-11(28-12)8-2-1-3-9(23)4-8/h1-6,14,17,19-23,25-27H,7H2.
What are the key properties of 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one?
9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one has a molecular weight of 414.37 g/mol, XLogP of 0.79, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14,15-trihydroxy-13-(hydroxymethyl)-5-(3-hydroxyphenyl)-4,12,17-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,8-tetraen-7-one is sourced from PubChem (CID 77410199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).