3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine

C21H26I2O12 — CID 158576391

IUPAC3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine
SMILESII.O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)cc1O.OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C15H14O6.C6H12O6.I2/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-2/h1,3,5-7,16-17,19-21H,2,4H2;2-11H,1H2;
InChIKeyHSSCSXVOBNZJQL-UHFFFAOYSA-N
MW724.23 g/mol
LogP0.58
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine

3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine (PubChem CID 158576391) has the molecular formula C21H26I2O12 and a molecular weight of 724.23 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine
PubChem CID158576391
Molecular FormulaC21H26I2O12
Molecular Weight724.23 g/mol
Exact Mass723.95
IUPAC Name3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine
SMILESII.O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)cc1O.OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C15H14O6.C6H12O6.I2/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-2/h1,3,5-7,16-17,19-21H,2,4H2;2-11H,1H2;
InChIKeyHSSCSXVOBNZJQL-UHFFFAOYSA-N
XLogP0.58
TPSA228.60 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.23
LogP ≤ 50.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 171363575
3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 175782244
3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 102039297
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
CID 102340681
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]propan-1-one
CID 162821801
4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid
CID 101049647
1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
CID 163469369
(E)-4-[5-[3-[2,4-dihydroxy-6-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid
CID 99947327

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine (CID 158576391) is 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine is II.O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)cc1O.OCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine?
The InChIKey is HSSCSXVOBNZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6.C6H12O6.I2/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-2/h1,3,5-7,16-17,19-21H,2,4H2;2-11H,1H2;.
What are the key properties of 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine?
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine has a molecular weight of 724.23 g/mol, XLogP of 0.58, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine is sourced from PubChem (CID 158576391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).