(2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane

C26H44O4S — CID 126541901

IUPAC(2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@H](Sc2ccc(C)cc2)O[C@H](CC)[C@H]1OCCCC
InChIInChI=1S/C26H44O4S/c1-6-10-17-27-23-22(9-4)30-26(31-21-15-13-20(5)14-16-21)25(29-19-12-8-3)24(23)28-18-11-7-2/h13-16,22-26H,6-12,17-19H2,1-5H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyHHYNYYRMLAFBER-RTJMFUJLSA-N
MW452.70 g/mol
LogP6.78
Rot. Bonds15

About (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane

(2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane (PubChem CID 126541901) has the molecular formula C26H44O4S and a molecular weight of 452.70 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane
PubChem CID126541901
Molecular FormulaC26H44O4S
Molecular Weight452.70 g/mol
Exact Mass452.30
IUPAC Name(2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@H](Sc2ccc(C)cc2)O[C@H](CC)[C@H]1OCCCC
InChIInChI=1S/C26H44O4S/c1-6-10-17-27-23-22(9-4)30-26(31-21-15-13-20(5)14-16-21)25(29-19-12-8-3)24(23)28-18-11-7-2/h13-16,22-26H,6-12,17-19H2,1-5H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyHHYNYYRMLAFBER-RTJMFUJLSA-N
XLogP6.78
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane?
The IUPAC name of (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane (CID 126541901) is (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane.
What is the SMILES notation for (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane?
The canonical SMILES for (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane is CCCCO[C@@H]1[C@@H](OCCCC)[C@H](Sc2ccc(C)cc2)O[C@H](CC)[C@H]1OCCCC.
What is the InChIKey of (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane?
The InChIKey is HHYNYYRMLAFBER-RTJMFUJLSA-N. The full InChI is InChI=1S/C26H44O4S/c1-6-10-17-27-23-22(9-4)30-26(31-21-15-13-20(5)14-16-21)25(29-19-12-8-3)24(23)28-18-11-7-2/h13-16,22-26H,6-12,17-19H2,1-5H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane?
(2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane has a molecular weight of 452.70 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane is sourced from PubChem (CID 126541901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).