5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid

C30H28FNO6S — CID 170336695

IUPAC5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid
SMILESO=C(O)c1nsc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1F
InChIInChI=1S/C30H28FNO6S/c31-24-25(30(33)34)32-39-29(24)28-27(37-18-22-14-8-3-9-15-22)26(36-17-21-12-6-2-7-13-21)23(38-28)19-35-16-20-10-4-1-5-11-20/h1-15,23,26-28H,16-19H2,(H,33,34)/t23-,26-,27-,28-/m1/s1
InChIKeyRXIKNCBCIJIAMQ-NHMNHLDDSA-N
MW549.62 g/mol
LogP5.81
Rot. Bonds12

About 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid

5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid (PubChem CID 170336695) has the molecular formula C30H28FNO6S and a molecular weight of 549.62 g/mol. Its IUPAC name is 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid
PubChem CID170336695
Molecular FormulaC30H28FNO6S
Molecular Weight549.62 g/mol
Exact Mass549.16
IUPAC Name5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid
SMILESO=C(O)c1nsc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1F
InChIInChI=1S/C30H28FNO6S/c31-24-25(30(33)34)32-39-29(24)28-27(37-18-22-14-8-3-9-15-22)26(36-17-21-12-6-2-7-13-21)23(38-28)19-35-16-20-10-4-1-5-11-20/h1-15,23,26-28H,16-19H2,(H,33,34)/t23-,26-,27-,28-/m1/s1
InChIKeyRXIKNCBCIJIAMQ-NHMNHLDDSA-N
XLogP5.81
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,2-thiazole-3-carboxamide
CID 154664806
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 23080574
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(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
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid?
The IUPAC name of 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid (CID 170336695) is 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid?
The canonical SMILES for 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid is O=C(O)c1nsc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1F.
What is the InChIKey of 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid?
The InChIKey is RXIKNCBCIJIAMQ-NHMNHLDDSA-N. The full InChI is InChI=1S/C30H28FNO6S/c31-24-25(30(33)34)32-39-29(24)28-27(37-18-22-14-8-3-9-15-22)26(36-17-21-12-6-2-7-13-21)23(38-28)19-35-16-20-10-4-1-5-11-20/h1-15,23,26-28H,16-19H2,(H,33,34)/t23-,26-,27-,28-/m1/s1.
What are the key properties of 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid?
5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid has a molecular weight of 549.62 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-fluoro-1,2-thiazole-3-carboxylic acid is sourced from PubChem (CID 170336695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).