(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene

C39H36O10 — CID 174545642

IUPAC(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(O)(O)O)c2O)ccc1O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C21H20O10.C18H16/c1-30-18-10-12(3-8-16(18)24)2-6-14(22)11-15(23)7-4-13-5-9-17(25)20(19(13)26)31-21(27,28)29;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h2-10,24-29H,11H2,1H3;1,3,5,7,9-12H,2,4,6,8H2/b6-2+,7-4+;
InChIKeyMEZXDAOOELGEOK-BEOCYLHTSA-N
MW664.71 g/mol
LogP5.91
Rot. Bonds9

About (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene

(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene (PubChem CID 174545642) has the molecular formula C39H36O10 and a molecular weight of 664.71 g/mol. Its IUPAC name is (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene
PubChem CID174545642
Molecular FormulaC39H36O10
Molecular Weight664.71 g/mol
Exact Mass664.23
IUPAC Name(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(O)(O)O)c2O)ccc1O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C21H20O10.C18H16/c1-30-18-10-12(3-8-16(18)24)2-6-14(22)11-15(23)7-4-13-5-9-17(25)20(19(13)26)31-21(27,28)29;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h2-10,24-29H,11H2,1H3;1,3,5,7,9-12H,2,4,6,8H2/b6-2+,7-4+;
InChIKeyMEZXDAOOELGEOK-BEOCYLHTSA-N
XLogP5.91
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 87090756
(1E,6E)-1-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)methoxy]phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 87445570
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276439
CID 174827534
CID 174827534
1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67054938
azane;(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-2-propyl-3-(4-propylheptan-4-yloxy)phenyl]hepta-1,6-diene-3,5-dione
CID 174959278

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene?
The IUPAC name of (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene (CID 174545642) is (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC(O)(O)O)c2O)ccc1O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene?
The InChIKey is MEZXDAOOELGEOK-BEOCYLHTSA-N. The full InChI is InChI=1S/C21H20O10.C18H16/c1-30-18-10-12(3-8-16(18)24)2-6-14(22)11-15(23)7-4-13-5-9-17(25)20(19(13)26)31-21(27,28)29;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h2-10,24-29H,11H2,1H3;1,3,5,7,9-12H,2,4,6,8H2/b6-2+,7-4+;.
What are the key properties of (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene?
(1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene has a molecular weight of 664.71 g/mol, XLogP of 5.91, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[2,4-dihydroxy-3-(trihydroxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174545642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).