(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol

C9H18O5 — CID 70357171

IUPAC(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
SMILESCCCCO[C@H]1C(O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C9H18O5/c1-2-3-4-13-8-7(11)6(5-10)14-9(8)12/h6-12H,2-5H2,1H3/t6-,7-,8-,9?/m1/s1
InChIKeyOTBYMJOIJMXCOU-BYBOBHAWSA-N
MW206.24 g/mol
LogP-0.76
Rot. Bonds5

About (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol

(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol (PubChem CID 70357171) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
PubChem CID70357171
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
SMILESCCCCO[C@H]1C(O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C9H18O5/c1-2-3-4-13-8-7(11)6(5-10)14-9(8)12/h6-12H,2-5H2,1H3/t6-,7-,8-,9?/m1/s1
InChIKeyOTBYMJOIJMXCOU-BYBOBHAWSA-N
XLogP-0.76
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 69196037
(2S,3S,4S,5S,6R)-3-ethoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70232316
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 100920244
sodium (2S,3R,4S,5R,6R)-3-decoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 70170934

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol?
The IUPAC name of (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol (CID 70357171) is (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol.
What is the SMILES notation for (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol?
The canonical SMILES for (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol is CCCCO[C@H]1C(O)O[C@H](CO)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol?
The InChIKey is OTBYMJOIJMXCOU-BYBOBHAWSA-N. The full InChI is InChI=1S/C9H18O5/c1-2-3-4-13-8-7(11)6(5-10)14-9(8)12/h6-12H,2-5H2,1H3/t6-,7-,8-,9?/m1/s1.
What are the key properties of (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol?
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol has a molecular weight of 206.24 g/mol, XLogP of -0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol is sourced from PubChem (CID 70357171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).