(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol

C23H30O4S — CID 146033274

IUPAC(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCCS[C@@H]1OC(COCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C23H30O4S/c1-3-28-23-17(2)22(26-15-19-12-8-5-9-13-19)21(24)20(27-23)16-25-14-18-10-6-4-7-11-18/h4-13,17,20-24H,3,14-16H2,1-2H3/t17?,20?,21-,22-,23-/m0/s1
InChIKeyZLRYUKAOLGEXTJ-QSBKWLSMSA-N
MW402.56 g/mol
LogP4.26
Rot. Bonds9

About (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol

(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 146033274) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
PubChem CID146033274
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCCS[C@@H]1OC(COCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C23H30O4S/c1-3-28-23-17(2)22(26-15-19-12-8-5-9-13-19)21(24)20(27-23)16-25-14-18-10-6-4-7-11-18/h4-13,17,20-24H,3,14-16H2,1-2H3/t17?,20?,21-,22-,23-/m0/s1
InChIKeyZLRYUKAOLGEXTJ-QSBKWLSMSA-N
XLogP4.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 70898350
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(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
2-ethylsulfanyl-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxane
CID 71142584
(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,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
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
(2R,3R,4S,5R,6S)-6-ethylsulfanyl-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol
CID 22879001
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol (CID 146033274) is (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol is CCS[C@@H]1OC(COCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is ZLRYUKAOLGEXTJ-QSBKWLSMSA-N. The full InChI is InChI=1S/C23H30O4S/c1-3-28-23-17(2)22(26-15-19-12-8-5-9-13-19)21(24)20(27-23)16-25-14-18-10-6-4-7-11-18/h4-13,17,20-24H,3,14-16H2,1-2H3/t17?,20?,21-,22-,23-/m0/s1.
What are the key properties of (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 402.56 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 146033274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).