(2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde

C13H26O4S — CID 158716312

IUPAC(2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde
SMILESC=O.CSC[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C12H24O3S.CH2O/c1-7-9(13)8(6-16-5)15-11(10(7)14)12(2,3)4;1-2/h7-11,13-14H,6H2,1-5H3;1H2/t7-,8+,9-,10+,11+;/m0./s1
InChIKeyIJIVEMUATKIBHD-YZNYAZQCSA-N
MW278.41 g/mol
LogP1.34
Rot. Bonds2

About (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde

(2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde (PubChem CID 158716312) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde
PubChem CID158716312
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Name(2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde
SMILESC=O.CSC[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C12H24O3S.CH2O/c1-7-9(13)8(6-16-5)15-11(10(7)14)12(2,3)4;1-2/h7-11,13-14H,6H2,1-5H3;1H2/t7-,8+,9-,10+,11+;/m0./s1
InChIKeyIJIVEMUATKIBHD-YZNYAZQCSA-N
XLogP1.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde with MolForge

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Related Compounds

2-tert-butyl-5-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58532026
2-tert-butyl-4,6-dimethyloxane-3,5-diol
CID 59892631
S-[[(3R,4R)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methyl] ethanethioate
CID 59762518
(2S,3R,4R,5S,6R)-6-(aminomethyl)-2-tert-butyl-5-fluoro-4-methyloxan-3-ol
CID 59065158
(3R,4R,5S,6R)-2-tert-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70960673
(3S,4R,5R,6S)-2-tert-butyl-6-ethyloxane-3,4,5-triol
CID 70862657
(2S,3R,5R)-2-tert-butyl-6-methyloxane-3,4,5-triol
CID 58716381
2-tert-butyl-6-(fluoromethyl)oxane-3,4,5-triol
CID 20758632
[(2R,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxan-2-yl]methoxy-methylphosphinic acid
CID 59119173
(3aR,5S,6R,6aR)-2,2-dimethyl-5-(methylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124541917
2-tert-butyl-6-methyloxane-3,4-diol
CID 20758663
(2S,3R,5S)-6-(hydroxymethyl)-4-methyloxane-2,3,5-triol
CID 148775123

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde?
The IUPAC name of (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde (CID 158716312) is (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde is C=O.CSC[C@H]1O[C@@H](C(C)(C)C)[C@H](O)[C@@H](C)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde?
The InChIKey is IJIVEMUATKIBHD-YZNYAZQCSA-N. The full InChI is InChI=1S/C12H24O3S.CH2O/c1-7-9(13)8(6-16-5)15-11(10(7)14)12(2,3)4;1-2/h7-11,13-14H,6H2,1-5H3;1H2/t7-,8+,9-,10+,11+;/m0./s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde?
(2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde has a molecular weight of 278.41 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-tert-butyl-4-methyl-6-(methylsulfanylmethyl)oxane-3,5-diol;formaldehyde is sourced from PubChem (CID 158716312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).