2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H30O9 — CID 123511066

IUPAC2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1CC(O)C(O)C(c2ccc(-c3ccc(C4OC(CO)C(O)C(O)C4O)cc3)cc2)O1
InChIInChI=1S/C24H30O9/c25-10-16-9-17(27)19(28)23(32-16)14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-22(31)21(30)20(29)18(11-26)33-24/h1-8,16-31H,9-11H2
InChIKeyMDCAROWUPOCLSJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP-0.59
Rot. Bonds5

About 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123511066) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123511066
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1CC(O)C(O)C(c2ccc(-c3ccc(C4OC(CO)C(O)C(O)C4O)cc3)cc2)O1
InChIInChI=1S/C24H30O9/c25-10-16-9-17(27)19(28)23(32-16)14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-22(31)21(30)20(29)18(11-26)33-24/h1-8,16-31H,9-11H2
InChIKeyMDCAROWUPOCLSJ-UHFFFAOYSA-N
XLogP-0.59
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-[3-[4-[3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90251075
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol
CID 144652836
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
2-(3-fluorophenyl)-6-(hydroxymethyl)oxane-3,4-diol
CID 123741782
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate
CID 123453865
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 86731941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123511066) is 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1CC(O)C(O)C(c2ccc(-c3ccc(C4OC(CO)C(O)C(O)C4O)cc3)cc2)O1.
What is the InChIKey of 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MDCAROWUPOCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c25-10-16-9-17(27)19(28)23(32-16)14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-22(31)21(30)20(29)18(11-26)33-24/h1-8,16-31H,9-11H2.
What are the key properties of 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 462.50 g/mol, XLogP of -0.59, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123511066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).