(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane

C32H38O5S — CID 122376699

IUPAC(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
SMILESC=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](SCC)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O5S/c1-3-20-34-30-29(35-22-26-16-10-6-11-17-26)28(24-33-21-25-14-8-5-9-15-25)37-32(38-4-2)31(30)36-23-27-18-12-7-13-19-27/h3,5-19,28-32H,1,4,20-24H2,2H3/t28-,29+,30+,31-,32+/m1/s1
InChIKeyBUZJINPJRPIXLF-MQSWGENCSA-N
MW534.72 g/mol
LogP6.42
Rot. Bonds15

About (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane

(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane (PubChem CID 122376699) has the molecular formula C32H38O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
PubChem CID122376699
Molecular FormulaC32H38O5S
Molecular Weight534.72 g/mol
Exact Mass534.24
IUPAC Name(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
SMILESC=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](SCC)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O5S/c1-3-20-34-30-29(35-22-26-16-10-6-11-17-26)28(24-33-21-25-14-8-5-9-15-25)37-32(38-4-2)31(30)36-23-27-18-12-7-13-19-27/h3,5-19,28-32H,1,4,20-24H2,2H3/t28-,29+,30+,31-,32+/m1/s1
InChIKeyBUZJINPJRPIXLF-MQSWGENCSA-N
XLogP6.42
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332
(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,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
(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10675294
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxane
CID 102377923
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 11804008
(2S,3S,4R,5R,6R)-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11051275
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane?
The IUPAC name of (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane (CID 122376699) is (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane is C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](SCC)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane?
The InChIKey is BUZJINPJRPIXLF-MQSWGENCSA-N. The full InChI is InChI=1S/C32H38O5S/c1-3-20-34-30-29(35-22-26-16-10-6-11-17-26)28(24-33-21-25-14-8-5-9-15-25)37-32(38-4-2)31(30)36-23-27-18-12-7-13-19-27/h3,5-19,28-32H,1,4,20-24H2,2H3/t28-,29+,30+,31-,32+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane?
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane has a molecular weight of 534.72 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane is sourced from PubChem (CID 122376699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).