(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol

C36H34O6 — CID 11478558

IUPAC(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
SMILESOc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C[C@H](O)[C@@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H34O6/c37-33-20-31(41-24-27-12-6-2-7-13-27)21-35(42-25-28-14-8-3-9-15-28)32(33)22-34(38)36(39)29-16-18-30(19-17-29)40-23-26-10-4-1-5-11-26/h1-21,34,36-39H,22-25H2/t34-,36-/m0/s1
InChIKeyBGOHIVYVOACKHT-GIWKVKTRSA-N
MW562.66 g/mol
LogP6.77
Rot. Bonds13

About (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol

(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol (PubChem CID 11478558) has the molecular formula C36H34O6 and a molecular weight of 562.66 g/mol. Its IUPAC name is (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
PubChem CID11478558
Molecular FormulaC36H34O6
Molecular Weight562.66 g/mol
Exact Mass562.24
IUPAC Name(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
SMILESOc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C[C@H](O)[C@@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H34O6/c37-33-20-31(41-24-27-12-6-2-7-13-27)21-35(42-25-28-14-8-3-9-15-28)32(33)22-34(38)36(39)29-16-18-30(19-17-29)40-23-26-10-4-1-5-11-26/h1-21,34,36-39H,22-25H2/t34-,36-/m0/s1
InChIKeyBGOHIVYVOACKHT-GIWKVKTRSA-N
XLogP6.77
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
CID 71251680
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]propane-1,2-diol
CID 71251677
1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one
CID 68982420
4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
CID 171893021
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11387547
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol
CID 171863217
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 102101367
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
(1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol
CID 166448543
2-hydroxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 71406162
1-(2-hydroxy-4-phenylmethoxyphenyl)propane-1,2,3-triol
CID 170819017

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol?
The IUPAC name of (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol (CID 11478558) is (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol?
The canonical SMILES for (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol is Oc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1C[C@H](O)[C@@H](O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol?
The InChIKey is BGOHIVYVOACKHT-GIWKVKTRSA-N. The full InChI is InChI=1S/C36H34O6/c37-33-20-31(41-24-27-12-6-2-7-13-27)21-35(42-25-28-14-8-3-9-15-28)32(33)22-34(38)36(39)29-16-18-30(19-17-29)40-23-26-10-4-1-5-11-26/h1-21,34,36-39H,22-25H2/t34-,36-/m0/s1.
What are the key properties of (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol?
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol has a molecular weight of 562.66 g/mol, XLogP of 6.77, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 11478558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).