(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol

C25H40O4S — CID 121288481

IUPAC(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
SMILESCCC1O[C@H](OC2[C@@H](Sc3ccc(C)cc3)OC(CC)[C@@H](C)[C@@H]2C)C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H40O4S/c1-8-20-15(4)17(6)22(26)24(27-20)29-23-18(7)16(5)21(9-2)28-25(23)30-19-12-10-14(3)11-13-19/h10-13,15-18,20-26H,8-9H2,1-7H3/t15-,16-,17-,18-,20?,21?,22?,23?,24+,25+/m0/s1
InChIKeyQQRHTTJAOWYFGF-IGBRCPSISA-N
MW436.66 g/mol
LogP5.65
Rot. Bonds6

About (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol

(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol (PubChem CID 121288481) has the molecular formula C25H40O4S and a molecular weight of 436.66 g/mol. Its IUPAC name is (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
PubChem CID121288481
Molecular FormulaC25H40O4S
Molecular Weight436.66 g/mol
Exact Mass436.26
IUPAC Name(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
SMILESCCC1O[C@H](OC2[C@@H](Sc3ccc(C)cc3)OC(CC)[C@@H](C)[C@@H]2C)C(O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H40O4S/c1-8-20-15(4)17(6)22(26)24(27-20)29-23-18(7)16(5)21(9-2)28-25(23)30-19-12-10-14(3)11-13-19/h10-13,15-18,20-26H,8-9H2,1-7H3/t15-,16-,17-,18-,20?,21?,22?,23?,24+,25+/m0/s1
InChIKeyQQRHTTJAOWYFGF-IGBRCPSISA-N
XLogP5.65
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol with MolForge

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Related Compounds

[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 167566007
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-methyl-6-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 178078507
(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-[(3R,4S,6S)-2-ethyl-6-methoxy-3,5-dimethyloxan-4-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 163909769
(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-[(3R,4S,6R)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-[(2S,4S,5S)-6-ethyl-2-methoxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-ol
CID 163470455
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(4-methylphenyl)sulfanyloxan-3-yl]oxyoxane-3,4,5-triol
CID 177398043
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] benzoate
CID 10102063
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 158068567
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 164980807
[(2R,3S,5S)-6-(acetyloxymethyl)-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate;[(2R,3S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 159175780
(2R,4S,5R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoxane-2,3,5-triol
CID 126492470

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol?
The IUPAC name of (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol (CID 121288481) is (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol.
What is the SMILES notation for (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol?
The canonical SMILES for (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol is CCC1O[C@H](OC2[C@@H](Sc3ccc(C)cc3)OC(CC)[C@@H](C)[C@@H]2C)C(O)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol?
The InChIKey is QQRHTTJAOWYFGF-IGBRCPSISA-N. The full InChI is InChI=1S/C25H40O4S/c1-8-20-15(4)17(6)22(26)24(27-20)29-23-18(7)16(5)21(9-2)28-25(23)30-19-12-10-14(3)11-13-19/h10-13,15-18,20-26H,8-9H2,1-7H3/t15-,16-,17-,18-,20?,21?,22?,23?,24+,25+/m0/s1.
What are the key properties of (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol?
(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol has a molecular weight of 436.66 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(4-methylphenyl)sulfanyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol is sourced from PubChem (CID 121288481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).