(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane

C33H34O4S — CID 100949256

IUPAC(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
SMILESCc1ccc(S[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C33H34O4S/c1-25-17-19-29(20-18-25)38-33-32(36-23-28-15-9-4-10-16-28)31(35-22-27-13-7-3-8-14-27)30(37-33)24-34-21-26-11-5-2-6-12-26/h2-20,30-33H,21-24H2,1H3/t30-,31-,32-,33-/m1/s1
InChIKeyIFAXMGULODWMSU-XEXPGFJZSA-N
MW526.70 g/mol
LogP7.20
Rot. Bonds12

About (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane

(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane (PubChem CID 100949256) has the molecular formula C33H34O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
PubChem CID100949256
Molecular FormulaC33H34O4S
Molecular Weight526.70 g/mol
Exact Mass526.22
IUPAC Name(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
SMILESCc1ccc(S[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C33H34O4S/c1-25-17-19-29(20-18-25)38-33-32(36-23-28-15-9-4-10-16-28)31(35-22-27-13-7-3-8-14-27)30(37-33)24-34-21-26-11-5-2-6-12-26/h2-20,30-33H,21-24H2,1H3/t30-,31-,32-,33-/m1/s1
InChIKeyIFAXMGULODWMSU-XEXPGFJZSA-N
XLogP7.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane with MolForge

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Related Compounds

3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
(2R,3S,4S,5R,6R)-3-ethenoxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101358593
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
(2S,4S,5S)-2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxane
CID 153310906
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(3S,4S,5R,6R)-2-naphthalen-2-ylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963493
tert-butyl-[[(2R,3S,4S,5S,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane
CID 72736639
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane?
The IUPAC name of (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane (CID 100949256) is (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane is Cc1ccc(S[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane?
The InChIKey is IFAXMGULODWMSU-XEXPGFJZSA-N. The full InChI is InChI=1S/C33H34O4S/c1-25-17-19-29(20-18-25)38-33-32(36-23-28-15-9-4-10-16-28)31(35-22-27-13-7-3-8-14-27)30(37-33)24-34-21-26-11-5-2-6-12-26/h2-20,30-33H,21-24H2,1H3/t30-,31-,32-,33-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane?
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane has a molecular weight of 526.70 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane is sourced from PubChem (CID 100949256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).