2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

C37H39NO5 — CID 15719947

IUPAC2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c2)=N1
InChIInChI=1S/C37H39NO5/c1-37(2)26-42-36(38-37)31-20-12-19-30(21-31)33-35(41-24-29-17-10-5-11-18-29)34(40-23-28-15-8-4-9-16-28)32(43-33)25-39-22-27-13-6-3-7-14-27/h3-21,32-35H,22-26H2,1-2H3/t32-,33+,34-,35+/m1/s1
InChIKeyBDJCCKJYWYTIHI-AXXKPAGNSA-N
MW577.72 g/mol
LogP7.07
Rot. Bonds12

About 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 15719947) has the molecular formula C37H39NO5 and a molecular weight of 577.72 g/mol. Its IUPAC name is 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID15719947
Molecular FormulaC37H39NO5
Molecular Weight577.72 g/mol
Exact Mass577.28
IUPAC Name2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c2)=N1
InChIInChI=1S/C37H39NO5/c1-37(2)26-42-36(38-37)31-20-12-19-30(21-31)33-35(41-24-29-17-10-5-11-18-29)34(40-23-28-15-8-4-9-16-28)32(43-33)25-39-22-27-13-6-3-7-14-27/h3-21,32-35H,22-26H2,1-2H3/t32-,33+,34-,35+/m1/s1
InChIKeyBDJCCKJYWYTIHI-AXXKPAGNSA-N
XLogP7.07
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 15719947) is 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cccc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c2)=N1.
What is the InChIKey of 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is BDJCCKJYWYTIHI-AXXKPAGNSA-N. The full InChI is InChI=1S/C37H39NO5/c1-37(2)26-42-36(38-37)31-20-12-19-30(21-31)33-35(41-24-29-17-10-5-11-18-29)34(40-23-28-15-8-4-9-16-28)32(43-33)25-39-22-27-13-6-3-7-14-27/h3-21,32-35H,22-26H2,1-2H3/t32-,33+,34-,35+/m1/s1.
What are the key properties of 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 577.72 g/mol, XLogP of 7.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 15719947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).