1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol

C31H33NO7 — CID 157021224

IUPAC1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol
SMILESOCC(O)c1nc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)co1
InChIInChI=1S/C31H33NO7/c33-16-26(34)31-32-25(20-38-31)28-30(37-19-24-14-8-3-9-15-24)29(36-18-23-12-6-2-7-13-23)27(39-28)21-35-17-22-10-4-1-5-11-22/h1-15,20,26-30,33-34H,16-19,21H2/t26?,27-,28+,29-,30+/m1/s1
InChIKeyPEVOTYVUOHSFSE-KXCDBBNJSA-N
MW531.61 g/mol
LogP4.53
Rot. Bonds13

About 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol

1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol (PubChem CID 157021224) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol
PubChem CID157021224
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol
SMILESOCC(O)c1nc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)co1
InChIInChI=1S/C31H33NO7/c33-16-26(34)31-32-25(20-38-31)28-30(37-19-24-14-8-3-9-15-24)29(36-18-23-12-6-2-7-13-23)27(39-28)21-35-17-22-10-4-1-5-11-22/h1-15,20,26-30,33-34H,16-19,21H2/t26?,27-,28+,29-,30+/m1/s1
InChIKeyPEVOTYVUOHSFSE-KXCDBBNJSA-N
XLogP4.53
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazole-2-carboxamide
CID 154664850
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol (CID 157021224) is 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol is OCC(O)c1nc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)co1.
What is the InChIKey of 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol?
The InChIKey is PEVOTYVUOHSFSE-KXCDBBNJSA-N. The full InChI is InChI=1S/C31H33NO7/c33-16-26(34)31-32-25(20-38-31)28-30(37-19-24-14-8-3-9-15-24)29(36-18-23-12-6-2-7-13-23)27(39-28)21-35-17-22-10-4-1-5-11-22/h1-15,20,26-30,33-34H,16-19,21H2/t26?,27-,28+,29-,30+/m1/s1.
What are the key properties of 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol?
1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol has a molecular weight of 531.61 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazol-2-yl]ethane-1,2-diol is sourced from PubChem (CID 157021224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).