1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione

C30H18O12 — CID 162869048

IUPAC1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione
SMILESO=C1c2c(O)cc(O)cc2OC2(c3ccc(O)cc3)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3C12O
InChIInChI=1S/C30H18O12/c31-14-5-1-12(2-6-14)26-25(37)24(36)22-18(35)11-20-23(27(22)40-26)29(39)28(38)21-17(34)9-16(33)10-19(21)41-30(29,42-20)13-3-7-15(32)8-4-13/h1-11,31-35,37,39H
InChIKeyCZKNUJCMYUBLGQ-UHFFFAOYSA-N
MW570.46 g/mol
LogP3.40
Rot. Bonds2

About 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione

1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione (PubChem CID 162869048) has the molecular formula C30H18O12 and a molecular weight of 570.46 g/mol. Its IUPAC name is 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione.

Molecular Properties

Compound Name1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione
PubChem CID162869048
Molecular FormulaC30H18O12
Molecular Weight570.46 g/mol
Exact Mass570.08
IUPAC Name1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione
SMILESO=C1c2c(O)cc(O)cc2OC2(c3ccc(O)cc3)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3C12O
InChIInChI=1S/C30H18O12/c31-14-5-1-12(2-6-14)26-25(37)24(36)22-18(35)11-20-23(27(22)40-26)29(39)28(38)21-17(34)9-16(33)10-19(21)41-30(29,42-20)13-3-7-15(32)8-4-13/h1-11,31-35,37,39H
InChIKeyCZKNUJCMYUBLGQ-UHFFFAOYSA-N
XLogP3.40
TPSA207.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.46
LogP ≤ 53.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione with MolForge

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Related Compounds

(1aS,7aS)-1a-(3,4-dihydroxyphenyl)-7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-4,6-dihydroxyoxireno[2,3-b]chromen-7-one
CID 163004198
8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 44575314
1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7a-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxireno[2,3-b]chromen-7-one
CID 101175619
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one
CID 91006618
3,6,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 57368437
3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 5393154
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(2-methylprop-1-enyl)chromen-4-one
CID 11645805
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
(2S,2'R,3'S,8'S)-3',4,5',6,8'-pentahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one
CID 100854539
2-(2,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
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Frequently Asked Questions

What is the IUPAC name of 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione?
The IUPAC name of 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione (CID 162869048) is 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione.
What is the SMILES notation for 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione?
The canonical SMILES for 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione is O=C1c2c(O)cc(O)cc2OC2(c3ccc(O)cc3)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3C12O.
What is the InChIKey of 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione?
The InChIKey is CZKNUJCMYUBLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O12/c31-14-5-1-12(2-6-14)26-25(37)24(36)22-18(35)11-20-23(27(22)40-26)29(39)28(38)21-17(34)9-16(33)10-19(21)41-30(29,42-20)13-3-7-15(32)8-4-13/h1-11,31-35,37,39H.
What are the key properties of 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione?
1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione has a molecular weight of 570.46 g/mol, XLogP of 3.40, 2 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,9,17,19-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,21-dione is sourced from PubChem (CID 162869048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).