[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate

C12H24O6S — CID 158368042

IUPAC[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(C)O[C@@H]1OC(COS(=O)(=O)O)[C@@H](C)C(C)C1C
InChIInChI=1S/C12H24O6S/c1-7(2)17-12-10(5)8(3)9(4)11(18-12)6-16-19(13,14)15/h7-12H,6H2,1-5H3,(H,13,14,15)/t8?,9-,10?,11?,12+/m0/s1
InChIKeyGUGQXAYDTXZZAC-AYQOGSFCSA-N
MW296.39 g/mol
LogP1.86
Rot. Bonds5

About [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate

[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 158368042) has the molecular formula C12H24O6S and a molecular weight of 296.39 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID158368042
Molecular FormulaC12H24O6S
Molecular Weight296.39 g/mol
Exact Mass296.13
IUPAC Name[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(C)O[C@@H]1OC(COS(=O)(=O)O)[C@@H](C)C(C)C1C
InChIInChI=1S/C12H24O6S/c1-7(2)17-12-10(5)8(3)9(4)11(18-12)6-16-19(13,14)15/h7-12H,6H2,1-5H3,(H,13,14,15)/t8?,9-,10?,11?,12+/m0/s1
InChIKeyGUGQXAYDTXZZAC-AYQOGSFCSA-N
XLogP1.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane
CID 122599315
(2R,4R,5R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane
CID 58794899
(3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 59932073
[(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate
CID 59042881
N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 59445431
[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl] N-(acetamidomethyl)carbamate
CID 59445434
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid
CID 11115266
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(sulfooxymethyl)oxan-3-yl] acetate
CID 11102017
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 59138409
(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate
CID 20705033
6-(hydroxymethyl)-5-methyl-2-propan-2-yloxyoxane-3,4-diol
CID 76593810
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate (CID 158368042) is [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate is CC(C)O[C@@H]1OC(COS(=O)(=O)O)[C@@H](C)C(C)C1C.
What is the InChIKey of [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is GUGQXAYDTXZZAC-AYQOGSFCSA-N. The full InChI is InChI=1S/C12H24O6S/c1-7(2)17-12-10(5)8(3)9(4)11(18-12)6-16-19(13,14)15/h7-12H,6H2,1-5H3,(H,13,14,15)/t8?,9-,10?,11?,12+/m0/s1.
What are the key properties of [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate?
[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 296.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 158368042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).