(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol

C10H20O7 — CID 69196037

IUPAC(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOCCCCO[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20O7/c11-3-1-2-4-16-9-8(14)7(13)6(5-12)17-10(9)15/h6-15H,1-5H2/t6-,7-,8+,9-,10?/m1/s1
InChIKeyHCHLVQYCNCNDIG-ZKZCYXTQSA-N
MW252.26 g/mol
LogP-2.42
Rot. Bonds6

About (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol

(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 69196037) has the molecular formula C10H20O7 and a molecular weight of 252.26 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID69196037
Molecular FormulaC10H20O7
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOCCCCO[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20O7/c11-3-1-2-4-16-9-8(14)7(13)6(5-12)17-10(9)15/h6-15H,1-5H2/t6-,7-,8+,9-,10?/m1/s1
InChIKeyHCHLVQYCNCNDIG-ZKZCYXTQSA-N
XLogP-2.42
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67861357
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol
CID 141001147
(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
CID 90887918
(2S,3S,4S,5S,6R)-3-ethoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70232316
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 100920244
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol (CID 69196037) is (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol is OCCCCO[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is HCHLVQYCNCNDIG-ZKZCYXTQSA-N. The full InChI is InChI=1S/C10H20O7/c11-3-1-2-4-16-9-8(14)7(13)6(5-12)17-10(9)15/h6-15H,1-5H2/t6-,7-,8+,9-,10?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol?
(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 252.26 g/mol, XLogP of -2.42, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 69196037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).