(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol

C26H28O4S — CID 102407549

IUPAC(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
SMILESS[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H28O4S/c31-26-25(29-18-22-14-8-3-9-15-22)24(28-17-21-12-6-2-7-13-21)23(30-26)19-27-16-20-10-4-1-5-11-20/h1-15,23-26,31H,16-19H2/t23-,24-,25+,26-/m1/s1
InChIKeyMABPURPIBMVPNU-FXSWLTOZSA-N
MW436.57 g/mol
LogP5.03
Rot. Bonds10

About (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol

(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol (PubChem CID 102407549) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
PubChem CID102407549
Molecular FormulaC26H28O4S
Molecular Weight436.57 g/mol
Exact Mass436.17
IUPAC Name(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
SMILESS[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H28O4S/c31-26-25(29-18-22-14-8-3-9-15-22)24(28-17-21-12-6-2-7-13-21)23(30-26)19-27-16-20-10-4-1-5-11-20/h1-15,23-26,31H,16-19H2/t23-,24-,25+,26-/m1/s1
InChIKeyMABPURPIBMVPNU-FXSWLTOZSA-N
XLogP5.03
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol
CID 87877807
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
(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
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol?
The IUPAC name of (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol (CID 102407549) is (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol.
What is the SMILES notation for (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol?
The canonical SMILES for (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol is S[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol?
The InChIKey is MABPURPIBMVPNU-FXSWLTOZSA-N. The full InChI is InChI=1S/C26H28O4S/c31-26-25(29-18-22-14-8-3-9-15-22)24(28-17-21-12-6-2-7-13-21)23(30-26)19-27-16-20-10-4-1-5-11-20/h1-15,23-26,31H,16-19H2/t23-,24-,25+,26-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol?
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol has a molecular weight of 436.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol is sourced from PubChem (CID 102407549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).