(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C37H42O6S — CID 10675294

IUPAC(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCOCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H42O6S/c1-2-38-28-44-37-36(42-26-32-21-13-6-14-22-32)35(41-25-31-19-11-5-12-20-31)34(40-24-30-17-9-4-10-18-30)33(43-37)27-39-23-29-15-7-3-8-16-29/h3-22,33-37H,2,23-28H2,1H3/t33-,34-,35+,36-,37+/m1/s1
InChIKeySRYDCVDLBWSJPL-MANRWTMFSA-N
MW614.80 g/mol
LogP7.41
Rot. Bonds17

About (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 10675294) has the molecular formula C37H42O6S and a molecular weight of 614.80 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID10675294
Molecular FormulaC37H42O6S
Molecular Weight614.80 g/mol
Exact Mass614.27
IUPAC Name(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCOCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H42O6S/c1-2-38-28-44-37-36(42-26-32-21-13-6-14-22-32)35(41-25-31-19-11-5-12-20-31)34(40-24-30-17-9-4-10-18-30)33(43-37)27-39-23-29-15-7-3-8-16-29/h3-22,33-37H,2,23-28H2,1H3/t33-,34-,35+,36-,37+/m1/s1
InChIKeySRYDCVDLBWSJPL-MANRWTMFSA-N
XLogP7.41
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 122376699
(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10556692
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol
CID 11146511
(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11115680
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332
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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 10675294) is (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCOCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is SRYDCVDLBWSJPL-MANRWTMFSA-N. The full InChI is InChI=1S/C37H42O6S/c1-2-38-28-44-37-36(42-26-32-21-13-6-14-22-32)35(41-25-31-19-11-5-12-20-31)34(40-24-30-17-9-4-10-18-30)33(43-37)27-39-23-29-15-7-3-8-16-29/h3-22,33-37H,2,23-28H2,1H3/t33-,34-,35+,36-,37+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 614.80 g/mol, XLogP of 7.41, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 10675294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).