5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol

C25H26O7 — CID 162992913

IUPAC5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol
SMILESCOc1c(O)ccc(C[C@H]2CO[C@@H](OC)[C@@H]2c2cc(O)cc(O)c2)c1-c1ccc(O)cc1
InChIInChI=1S/C25H26O7/c1-30-24-21(29)8-5-15(22(24)14-3-6-18(26)7-4-14)9-17-13-32-25(31-2)23(17)16-10-19(27)12-20(28)11-16/h3-8,10-12,17,23,25-29H,9,13H2,1-2H3/t17-,23+,25+/m0/s1
InChIKeyLRESGZPTRBBGFF-FIMBPPNMSA-N
MW438.48 g/mol
LogP4.13
Rot. Bonds6

About 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol

5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol (PubChem CID 162992913) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol
PubChem CID162992913
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol
SMILESCOc1c(O)ccc(C[C@H]2CO[C@@H](OC)[C@@H]2c2cc(O)cc(O)c2)c1-c1ccc(O)cc1
InChIInChI=1S/C25H26O7/c1-30-24-21(29)8-5-15(22(24)14-3-6-18(26)7-4-14)9-17-13-32-25(31-2)23(17)16-10-19(27)12-20(28)11-16/h3-8,10-12,17,23,25-29H,9,13H2,1-2H3/t17-,23+,25+/m0/s1
InChIKeyLRESGZPTRBBGFF-FIMBPPNMSA-N
XLogP4.13
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol?
The IUPAC name of 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol (CID 162992913) is 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol is COc1c(O)ccc(C[C@H]2CO[C@@H](OC)[C@@H]2c2cc(O)cc(O)c2)c1-c1ccc(O)cc1.
What is the InChIKey of 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol?
The InChIKey is LRESGZPTRBBGFF-FIMBPPNMSA-N. The full InChI is InChI=1S/C25H26O7/c1-30-24-21(29)8-5-15(22(24)14-3-6-18(26)7-4-14)9-17-13-32-25(31-2)23(17)16-10-19(27)12-20(28)11-16/h3-8,10-12,17,23,25-29H,9,13H2,1-2H3/t17-,23+,25+/m0/s1.
What are the key properties of 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol?
5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol has a molecular weight of 438.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S,4R)-4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-methoxyphenyl]methyl]-2-methoxyoxolan-3-yl]benzene-1,3-diol is sourced from PubChem (CID 162992913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).