3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol

C37H42O6S — CID 11146511

IUPAC3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol
SMILESOCCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H42O6S/c38-22-13-23-44-37-36(42-27-32-20-11-4-12-21-32)35(41-26-31-18-9-3-10-19-31)34(40-25-30-16-7-2-8-17-30)33(43-37)28-39-24-29-14-5-1-6-15-29/h1-12,14-21,33-38H,13,22-28H2/t33-,34-,35+,36-,37+/m1/s1
InChIKeyAPSRIVIIKQCHIA-MANRWTMFSA-N
MW614.80 g/mol
LogP6.80
Rot. Bonds17

About 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol

3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol (PubChem CID 11146511) has the molecular formula C37H42O6S and a molecular weight of 614.80 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol
PubChem CID11146511
Molecular FormulaC37H42O6S
Molecular Weight614.80 g/mol
Exact Mass614.27
IUPAC Name3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol
SMILESOCCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H42O6S/c38-22-13-23-44-37-36(42-27-32-20-11-4-12-21-32)35(41-26-31-18-9-3-10-19-31)34(40-25-30-16-7-2-8-17-30)33(43-37)28-39-24-29-14-5-1-6-15-29/h1-12,14-21,33-38H,13,22-28H2/t33-,34-,35+,36-,37+/m1/s1
InChIKeyAPSRIVIIKQCHIA-MANRWTMFSA-N
XLogP6.80
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10675294
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
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,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanyloxan-3-yl] acetate
CID 54577279
2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol
CID 11512651
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 122376699

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol?
The IUPAC name of 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol (CID 11146511) is 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol is OCCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol?
The InChIKey is APSRIVIIKQCHIA-MANRWTMFSA-N. The full InChI is InChI=1S/C37H42O6S/c38-22-13-23-44-37-36(42-27-32-20-11-4-12-21-32)35(41-26-31-18-9-3-10-19-31)34(40-25-30-16-7-2-8-17-30)33(43-37)28-39-24-29-14-5-1-6-15-29/h1-12,14-21,33-38H,13,22-28H2/t33-,34-,35+,36-,37+/m1/s1.
What are the key properties of 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol?
3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol has a molecular weight of 614.80 g/mol, XLogP of 6.80, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol is sourced from PubChem (CID 11146511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).