2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

C47H46O16 — CID 85469591

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILESCCCC/C=C\C=C\C=C/CCCCCCCC(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIInChI=1S/C18H30O2.C15H10O6.C14H6O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7;15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h5-10H,2-4,11-17H2,1H3,(H,19,20);1-6,16-19H;1-2,15-18H/b6-5-,8-7+,10-9-;;
InChIKeyDZOPUOYJJPZROC-HKRMTZELSA-N
MW866.87 g/mol
LogP9.26
Rot. Bonds14

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione (PubChem CID 85469591) has the molecular formula C47H46O16 and a molecular weight of 866.87 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
PubChem CID85469591
Molecular FormulaC47H46O16
Molecular Weight866.87 g/mol
Exact Mass866.28
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILESCCCC/C=C\C=C\C=C/CCCCCCCC(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIInChI=1S/C18H30O2.C15H10O6.C14H6O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7;15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h5-10H,2-4,11-17H2,1H3,(H,19,20);1-6,16-19H;1-2,15-18H/b6-5-,8-7+,10-9-;;
InChIKeyDZOPUOYJJPZROC-HKRMTZELSA-N
XLogP9.26
TPSA289.77 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500866.87
LogP ≤ 59.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione with MolForge

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Related Compounds

2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 11650051
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid
CID 25173870
5,7-dihydroxy-2-[(Z)-pentadec-10-enyl]chromen-4-one
CID 166634856
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
CID 161443893
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione (CID 85469591) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The InChIKey is DZOPUOYJJPZROC-HKRMTZELSA-N. The full InChI is InChI=1S/C18H30O2.C15H10O6.C14H6O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7;15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h5-10H,2-4,11-17H2,1H3,(H,19,20);1-6,16-19H;1-2,15-18H/b6-5-,8-7+,10-9-;;.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione has a molecular weight of 866.87 g/mol, XLogP of 9.26, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is sourced from PubChem (CID 85469591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).