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

C34H35F3O7 — CID 70095900

IUPAC(2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol
SMILESOC[C@@H](OCc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](OCc1ccc(F)cc1)C(Cc1ccccc1F)OCc1ccccc1F
InChIInChI=1S/C34H35F3O7/c35-26-13-9-22(10-14-26)20-44-34(33(41)32(40)31(18-38)42-19-23-11-15-27(39)16-12-23)30(17-24-5-1-3-7-28(24)36)43-21-25-6-2-4-8-29(25)37/h1-16,30-34,38-41H,17-21H2/t30?,31-,32-,33+,34-/m1/s1
InChIKeyLFOCKVBGGQUEOA-ROPPFYJWSA-N
MW612.64 g/mol
LogP4.82
Rot. Bonds16

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

(2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol (PubChem CID 70095900) has the molecular formula C34H35F3O7 and a molecular weight of 612.64 g/mol. Its IUPAC name is (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol
PubChem CID70095900
Molecular FormulaC34H35F3O7
Molecular Weight612.64 g/mol
Exact Mass612.23
IUPAC Name(2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol
SMILESOC[C@@H](OCc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](OCc1ccc(F)cc1)C(Cc1ccccc1F)OCc1ccccc1F
InChIInChI=1S/C34H35F3O7/c35-26-13-9-22(10-14-26)20-44-34(33(41)32(40)31(18-38)42-19-23-11-15-27(39)16-12-23)30(17-24-5-1-3-7-28(24)36)43-21-25-6-2-4-8-29(25)37/h1-16,30-34,38-41H,17-21H2/t30?,31-,32-,33+,34-/m1/s1
InChIKeyLFOCKVBGGQUEOA-ROPPFYJWSA-N
XLogP4.82
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.64
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol with MolForge

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Related Compounds

(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
3-amino-2-[(2-fluorophenyl)methoxy]-4,4-dimethylpentan-1-ol
CID 114358290
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
1-(2,4-difluorophenyl)-2-(2-fluorophenyl)ethanol
CID 61086986
4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol
CID 54120288
2-[(2-fluorophenyl)methyl]-3-methylbutan-1-ol
CID 66059618
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
4-[2-[1-(2-fluorophenyl)propan-2-ylamino]ethyl]phenol
CID 114829509
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
1-(2,6-dimethoxyphenyl)-2-(2-fluorophenyl)ethanol
CID 63018085

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol?
The IUPAC name of (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol (CID 70095900) is (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol.
What is the SMILES notation for (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol?
The canonical SMILES for (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol is OC[C@@H](OCc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](OCc1ccc(F)cc1)C(Cc1ccccc1F)OCc1ccccc1F.
What is the InChIKey of (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol?
The InChIKey is LFOCKVBGGQUEOA-ROPPFYJWSA-N. The full InChI is InChI=1S/C34H35F3O7/c35-26-13-9-22(10-14-26)20-44-34(33(41)32(40)31(18-38)42-19-23-11-15-27(39)16-12-23)30(17-24-5-1-3-7-28(24)36)43-21-25-6-2-4-8-29(25)37/h1-16,30-34,38-41H,17-21H2/t30?,31-,32-,33+,34-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol?
(2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol has a molecular weight of 612.64 g/mol, XLogP of 4.82, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol is sourced from PubChem (CID 70095900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).