(2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol

C34H36F2O10 — CID 70113788

IUPAC(2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol
SMILESOC[C@@H](OCc1ccc(O)c(O)c1)[C@@H](O)C(O)[C@H](OCc1ccc(O)c(O)c1)C(Cc1ccc(F)cc1)OCc1ccc(F)cc1
InChIInChI=1S/C34H36F2O10/c35-24-7-1-20(2-8-24)15-30(44-17-21-3-9-25(36)10-4-21)34(46-19-23-6-12-27(39)29(41)14-23)33(43)32(42)31(16-37)45-18-22-5-11-26(38)28(40)13-22/h1-14,30-34,37-43H,15-19H2/t30?,31-,32-,33?,34-/m1/s1
InChIKeySEAAOWLLBDSYQL-DGOCCOPWSA-N
MW642.65 g/mol
LogP3.80
Rot. Bonds16

About (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol

(2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol (PubChem CID 70113788) has the molecular formula C34H36F2O10 and a molecular weight of 642.65 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol
PubChem CID70113788
Molecular FormulaC34H36F2O10
Molecular Weight642.65 g/mol
Exact Mass642.23
IUPAC Name(2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol
SMILESOC[C@@H](OCc1ccc(O)c(O)c1)[C@@H](O)C(O)[C@H](OCc1ccc(O)c(O)c1)C(Cc1ccc(F)cc1)OCc1ccc(F)cc1
InChIInChI=1S/C34H36F2O10/c35-24-7-1-20(2-8-24)15-30(44-17-21-3-9-25(36)10-4-21)34(46-19-23-6-12-27(39)29(41)14-23)33(43)32(42)31(16-37)45-18-22-5-11-26(38)28(40)13-22/h1-14,30-34,37-43H,15-19H2/t30?,31-,32-,33?,34-/m1/s1
InChIKeySEAAOWLLBDSYQL-DGOCCOPWSA-N
XLogP3.80
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 53.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol?
The IUPAC name of (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol (CID 70113788) is (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol.
What is the SMILES notation for (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol?
The canonical SMILES for (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol is OC[C@@H](OCc1ccc(O)c(O)c1)[C@@H](O)C(O)[C@H](OCc1ccc(O)c(O)c1)C(Cc1ccc(F)cc1)OCc1ccc(F)cc1.
What is the InChIKey of (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol?
The InChIKey is SEAAOWLLBDSYQL-DGOCCOPWSA-N. The full InChI is InChI=1S/C34H36F2O10/c35-24-7-1-20(2-8-24)15-30(44-17-21-3-9-25(36)10-4-21)34(46-19-23-6-12-27(39)29(41)14-23)33(43)32(42)31(16-37)45-18-22-5-11-26(38)28(40)13-22/h1-14,30-34,37-43H,15-19H2/t30?,31-,32-,33?,34-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol?
(2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol has a molecular weight of 642.65 g/mol, XLogP of 3.80, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol is sourced from PubChem (CID 70113788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).