(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)

C44H88O25S2 — CID 158623366

IUPAC(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)
SMILESCCCCO[C@@H]1OC(C)[C@@H](O)C(O)[C@@H]1O.CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.C[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O.C[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/2C10H20O6.C10H20O5.2C7H14O4S/c2*1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10;1-3-4-5-14-10-9(13)8(12)7(11)6(2)15-10;2*1-3-5(8)7(10)6(9)4(2-12)11-3/h2*6-14H,2-5H2,1H3;6-13H,3-5H2,1-2H3;2*3-10,12H,2H2,1H3/t6?,7-,8+,9?,10+;6?,7-,8-,9?,10+;6?,7-,8?,9+,10-;2*3-,4?,5?,6-,7-/m10111/s1
InChIKeyHYGVMPQWZYNRAQ-JTVAIJFRSA-N
MW1081.30 g/mol
LogP-5.59
Rot. Bonds16

About (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)

(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol) (PubChem CID 158623366) has the molecular formula C44H88O25S2 and a molecular weight of 1081.30 g/mol. Its IUPAC name is (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol).

Molecular Properties

Compound Name(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)
PubChem CID158623366
Molecular FormulaC44H88O25S2
Molecular Weight1081.30 g/mol
Exact Mass1080.51
IUPAC Name(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)
SMILESCCCCO[C@@H]1OC(C)[C@@H](O)C(O)[C@@H]1O.CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.C[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O.C[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/2C10H20O6.C10H20O5.2C7H14O4S/c2*1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10;1-3-4-5-14-10-9(13)8(12)7(11)6(2)15-10;2*1-3-5(8)7(10)6(9)4(2-12)11-3/h2*6-14H,2-5H2,1H3;6-13H,3-5H2,1-2H3;2*3-10,12H,2H2,1H3/t6?,7-,8+,9?,10+;6?,7-,8-,9?,10+;6?,7-,8?,9+,10-;2*3-,4?,5?,6-,7-/m10111/s1
InChIKeyHYGVMPQWZYNRAQ-JTVAIJFRSA-N
XLogP-5.59
TPSA417.75 Ų
H-Bond Donors19
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.30
LogP ≤ 5-5.59
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)?
The IUPAC name of (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol) (CID 158623366) is (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol).
What is the SMILES notation for (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)?
The canonical SMILES for (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol) is CCCCO[C@@H]1OC(C)[C@@H](O)C(O)[C@@H]1O.CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.C[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O.C[C@H]1OC(CS)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)?
The InChIKey is HYGVMPQWZYNRAQ-JTVAIJFRSA-N. The full InChI is InChI=1S/2C10H20O6.C10H20O5.2C7H14O4S/c2*1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10;1-3-4-5-14-10-9(13)8(12)7(11)6(2)15-10;2*1-3-5(8)7(10)6(9)4(2-12)11-3/h2*6-14H,2-5H2,1H3;6-13H,3-5H2,1-2H3;2*3-10,12H,2H2,1H3/t6?,7-,8+,9?,10+;6?,7-,8-,9?,10+;6?,7-,8?,9+,10-;2*3-,4?,5?,6-,7-/m10111/s1.
What are the key properties of (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)?
(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol) has a molecular weight of 1081.30 g/mol, XLogP of -5.59, 16 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol) is sourced from PubChem (CID 158623366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).