(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol

C26H28O2S — CID 46220728

IUPAC(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol
SMILESCCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C26H28O2S/c1-2-29-19-23-18-26(27,22-16-10-5-11-17-22)24(20-12-6-3-7-13-20)25(28-23)21-14-8-4-9-15-21/h3-17,23-25,27H,2,18-19H2,1H3/t23-,24-,25-,26-/m0/s1
InChIKeyUPTSZZUOIGQJNC-CQJMVLFOSA-N
MW404.58 g/mol
LogP5.94
Rot. Bonds6

About (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol

(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol (PubChem CID 46220728) has the molecular formula C26H28O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol
PubChem CID46220728
Molecular FormulaC26H28O2S
Molecular Weight404.58 g/mol
Exact Mass404.18
IUPAC Name(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol
SMILESCCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C26H28O2S/c1-2-29-19-23-18-26(27,22-16-10-5-11-17-22)24(20-12-6-3-7-13-20)25(28-23)21-14-8-4-9-15-21/h3-17,23-25,27H,2,18-19H2,1H3/t23-,24-,25-,26-/m0/s1
InChIKeyUPTSZZUOIGQJNC-CQJMVLFOSA-N
XLogP5.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol?
The IUPAC name of (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol (CID 46220728) is (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol.
What is the SMILES notation for (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol?
The canonical SMILES for (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol is CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1.
What is the InChIKey of (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol?
The InChIKey is UPTSZZUOIGQJNC-CQJMVLFOSA-N. The full InChI is InChI=1S/C26H28O2S/c1-2-29-19-23-18-26(27,22-16-10-5-11-17-22)24(20-12-6-3-7-13-20)25(28-23)21-14-8-4-9-15-21/h3-17,23-25,27H,2,18-19H2,1H3/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol?
(2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol has a molecular weight of 404.58 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-6-(ethylsulfanylmethyl)-2,3,4-triphenyloxan-4-ol is sourced from PubChem (CID 46220728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).