(3R,4S,6R)-6-butoxyoxane-3,4-diol

C9H18O4 — CID 101388444

IUPAC(3R,4S,6R)-6-butoxyoxane-3,4-diol
SMILESCCCCO[C@H]1C[C@H](O)[C@H](O)CO1
InChIInChI=1S/C9H18O4/c1-2-3-4-12-9-5-7(10)8(11)6-13-9/h7-11H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyYXSGYQCFXPYRNF-DJLDLDEBSA-N
MW190.24 g/mol
LogP0.27
Rot. Bonds4

About (3R,4S,6R)-6-butoxyoxane-3,4-diol

(3R,4S,6R)-6-butoxyoxane-3,4-diol (PubChem CID 101388444) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3R,4S,6R)-6-butoxyoxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,6R)-6-butoxyoxane-3,4-diol
PubChem CID101388444
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(3R,4S,6R)-6-butoxyoxane-3,4-diol
SMILESCCCCO[C@H]1C[C@H](O)[C@H](O)CO1
InChIInChI=1S/C9H18O4/c1-2-3-4-12-9-5-7(10)8(11)6-13-9/h7-11H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyYXSGYQCFXPYRNF-DJLDLDEBSA-N
XLogP0.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-butoxy-4-methyloxolane
CID 11789482
(2R,4S)-2-butoxy-4-ethyloxolane
CID 131848104
(3R,3aR,5R,6aR)-5-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 132527848
(2S,4R)-2-butoxy-4-butyloxolane
CID 11264119
4-but-1-enyl-2-butoxyoxolane
CID 85238910
2-butoxy-4-[(2E)-penta-2,4-dien-2-yl]oxolane
CID 11790491
(2S,5R)-2,5-dibutoxyoxane
CID 2311827
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane
CID 178065273
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
2,5-dibutoxymorpholine
CID 20511445

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-butoxyoxane-3,4-diol?
The IUPAC name of (3R,4S,6R)-6-butoxyoxane-3,4-diol (CID 101388444) is (3R,4S,6R)-6-butoxyoxane-3,4-diol.
What is the SMILES notation for (3R,4S,6R)-6-butoxyoxane-3,4-diol?
The canonical SMILES for (3R,4S,6R)-6-butoxyoxane-3,4-diol is CCCCO[C@H]1C[C@H](O)[C@H](O)CO1.
What is the InChIKey of (3R,4S,6R)-6-butoxyoxane-3,4-diol?
The InChIKey is YXSGYQCFXPYRNF-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H18O4/c1-2-3-4-12-9-5-7(10)8(11)6-13-9/h7-11H,2-6H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (3R,4S,6R)-6-butoxyoxane-3,4-diol?
(3R,4S,6R)-6-butoxyoxane-3,4-diol has a molecular weight of 190.24 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-butoxyoxane-3,4-diol is sourced from PubChem (CID 101388444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).