cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

C21H22O13 — CID 70292403

IUPACcyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C15H10O7.C6H12O6/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,16-19,21H;1-12H
InChIKeyAWTPINCBGWQHNW-UHFFFAOYSA-N
MW482.39 g/mol
LogP-1.85
Rot. Bonds1

About cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (PubChem CID 70292403) has the molecular formula C21H22O13 and a molecular weight of 482.39 g/mol. Its IUPAC name is cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.

Molecular Properties

Compound Namecyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
PubChem CID70292403
Molecular FormulaC21H22O13
Molecular Weight482.39 g/mol
Exact Mass482.11
IUPAC Namecyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C15H10O7.C6H12O6/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,16-19,21H;1-12H
InChIKeyAWTPINCBGWQHNW-UHFFFAOYSA-N
XLogP-1.85
TPSA252.74 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.39
LogP ≤ 5-1.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one with MolForge

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Related Compounds

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 91229543
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] nitrite
CID 24840571
2,4-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
CID 12978681
2-(2,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 90775853
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (CID 70292403) is cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.
What is the SMILES notation for cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The canonical SMILES for cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one is O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12.OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The InChIKey is AWTPINCBGWQHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O7.C6H12O6/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,16-19,21H;1-12H.
What are the key properties of cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one has a molecular weight of 482.39 g/mol, XLogP of -1.85, 1 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3,4,5,6-hexol;2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one is sourced from PubChem (CID 70292403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).