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

C10H20O6 — CID 146216378

IUPAC(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCCCO[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O
InChIInChI=1S/C10H20O6/c1-2-3-4-15-9-8(13)7(12)6(5-11)16-10(9)14/h6-14H,2-5H2,1H3/t6-,7+,8-,9-,10-/m0/s1
InChIKeyQXRCUACWUSHUEP-SVSWQMSJSA-N
MW236.26 g/mol
LogP-1.40
Rot. Bonds5

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

(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 146216378) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID146216378
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCCCO[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O
InChIInChI=1S/C10H20O6/c1-2-3-4-15-9-8(13)7(12)6(5-11)16-10(9)14/h6-14H,2-5H2,1H3/t6-,7+,8-,9-,10-/m0/s1
InChIKeyQXRCUACWUSHUEP-SVSWQMSJSA-N
XLogP-1.40
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 69196037
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2S,3S,4S,5S,6R)-3-ethoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70232316
(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
(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
(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67861357
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 (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol (CID 146216378) is (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol is CCCCO[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is QXRCUACWUSHUEP-SVSWQMSJSA-N. The full InChI is InChI=1S/C10H20O6/c1-2-3-4-15-9-8(13)7(12)6(5-11)16-10(9)14/h6-14H,2-5H2,1H3/t6-,7+,8-,9-,10-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol?
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 236.26 g/mol, XLogP of -1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 146216378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).