(2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

C33H32O5S — CID 14351526

IUPAC(2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESO=S(C1=CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O5S/c34-39(29-19-11-4-12-20-29)31-25-36-30(24-35-21-26-13-5-1-6-14-26)32(37-22-27-15-7-2-8-16-27)33(31)38-23-28-17-9-3-10-18-28/h1-20,25,30,32-33H,21-24H2/t30-,32-,33-,39?/m1/s1
InChIKeyOILPTPAAGXUTGH-ADCWUUPVSA-N
MW540.68 g/mol
LogP6.42
Rot. Bonds12

About (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

(2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (PubChem CID 14351526) has the molecular formula C33H32O5S and a molecular weight of 540.68 g/mol. Its IUPAC name is (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
PubChem CID14351526
Molecular FormulaC33H32O5S
Molecular Weight540.68 g/mol
Exact Mass540.20
IUPAC Name(2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESO=S(C1=CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O5S/c34-39(29-19-11-4-12-20-29)31-25-36-30(24-35-21-26-13-5-1-6-14-26)32(37-22-27-15-7-2-8-16-27)33(31)38-23-28-17-9-3-10-18-28/h1-20,25,30,32-33H,21-24H2/t30-,32-,33-,39?/m1/s1
InChIKeyOILPTPAAGXUTGH-ADCWUUPVSA-N
XLogP6.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The IUPAC name of (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (CID 14351526) is (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is O=S(C1=CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The InChIKey is OILPTPAAGXUTGH-ADCWUUPVSA-N. The full InChI is InChI=1S/C33H32O5S/c34-39(29-19-11-4-12-20-29)31-25-36-30(24-35-21-26-13-5-1-6-14-26)32(37-22-27-15-7-2-8-16-27)33(31)38-23-28-17-9-3-10-18-28/h1-20,25,30,32-33H,21-24H2/t30-,32-,33-,39?/m1/s1.
What are the key properties of (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
(2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran has a molecular weight of 540.68 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-(benzenesulfinyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 14351526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).