(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C44H48O6S — CID 10556692

IUPAC(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCO[C@H](CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C44H48O6S/c1-2-46-40(38-26-16-7-17-27-38)33-51-44-43(49-31-37-24-14-6-15-25-37)42(48-30-36-22-12-5-13-23-36)41(47-29-35-20-10-4-11-21-35)39(50-44)32-45-28-34-18-8-3-9-19-34/h3-27,39-44H,2,28-33H2,1H3/t39-,40-,41-,42+,43-,44+/m1/s1
InChIKeyBIRKUYORAABGNX-AWRDEAFQSA-N
MW704.93 g/mol
LogP9.20
Rot. Bonds19

About (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 10556692) has the molecular formula C44H48O6S and a molecular weight of 704.93 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID10556692
Molecular FormulaC44H48O6S
Molecular Weight704.93 g/mol
Exact Mass704.32
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCO[C@H](CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C44H48O6S/c1-2-46-40(38-26-16-7-17-27-38)33-51-44-43(49-31-37-24-14-6-15-25-37)42(48-30-36-22-12-5-13-23-36)41(47-29-35-20-10-4-11-21-35)39(50-44)32-45-28-34-18-8-3-9-19-34/h3-27,39-44H,2,28-33H2,1H3/t39-,40-,41-,42+,43-,44+/m1/s1
InChIKeyBIRKUYORAABGNX-AWRDEAFQSA-N
XLogP9.20
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.93
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10675294
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 59978820
3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol
CID 11146511
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 122376699
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,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 10556692) is (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCO[C@H](CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is BIRKUYORAABGNX-AWRDEAFQSA-N. The full InChI is InChI=1S/C44H48O6S/c1-2-46-40(38-26-16-7-17-27-38)33-51-44-43(49-31-37-24-14-6-15-25-37)42(48-30-36-22-12-5-13-23-36)41(47-29-35-20-10-4-11-21-35)39(50-44)32-45-28-34-18-8-3-9-19-34/h3-27,39-44H,2,28-33H2,1H3/t39-,40-,41-,42+,43-,44+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4S,5R,6R)-2-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 704.93 g/mol, XLogP of 9.20, 19 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-[(2S)-2-ethoxy-2-phenylethyl]sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 10556692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).