2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane

C15H30O7S — CID 162104760

IUPAC2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane
SMILESC.CC1C(O)CC(SC(C)(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C14H26O7S.CH4/c1-7-8(16)5-14(12(19)20,22-13(2,3)4)21-11(7)10(18)9(17)6-15;/h7-11,15-18H,5-6H2,1-4H3,(H,19,20);1H4
InChIKeyZFIYBKNUDWMWON-UHFFFAOYSA-N
MW354.47 g/mol
LogP0.44
Rot. Bonds5

About 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane

2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane (PubChem CID 162104760) has the molecular formula C15H30O7S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane.

Molecular Properties

Compound Name2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane
PubChem CID162104760
Molecular FormulaC15H30O7S
Molecular Weight354.47 g/mol
Exact Mass354.17
IUPAC Name2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane
SMILESC.CC1C(O)CC(SC(C)(C)C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C14H26O7S.CH4/c1-7-8(16)5-14(12(19)20,22-13(2,3)4)21-11(7)10(18)9(17)6-15;/h7-11,15-18H,5-6H2,1-4H3,(H,19,20);1H4
InChIKeyZFIYBKNUDWMWON-UHFFFAOYSA-N
XLogP0.44
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane with MolForge

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Related Compounds

(4S,5R)-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083948
(4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083972
(4S,5R)-6-[(1S,2S)-2-fluoro-1,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083978
(4R,5R)-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 68028300
(4R,5R)-6-[(1S,2R)-2-fluoro-1,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 68028305
(4R,5R)-6-[(1R,2S)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 68028308
(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68152538
2,3-Difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 77455219
Methyl 2,3-difluoro-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 91583780
(2R,4S)-2,3-difluoro-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 117713937
(2R)-6-[(2S)-2,3-dihydroxypropyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 129232877
(2S,4R,5R)-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 158376157

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane?
The IUPAC name of 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane (CID 162104760) is 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane.
What is the SMILES notation for 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane?
The canonical SMILES for 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane is C.CC1C(O)CC(SC(C)(C)C)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane?
The InChIKey is ZFIYBKNUDWMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S.CH4/c1-7-8(16)5-14(12(19)20,22-13(2,3)4)21-11(7)10(18)9(17)6-15;/h7-11,15-18H,5-6H2,1-4H3,(H,19,20);1H4.
What are the key properties of 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane?
2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane has a molecular weight of 354.47 g/mol, XLogP of 0.44, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;methane is sourced from PubChem (CID 162104760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).