(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol

C11H22O4 — CID 70483403

IUPAC(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol
SMILESCCCC(CC)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O4/c1-3-5-7(4-2)11-10(14)9(13)8(12)6-15-11/h7-14H,3-6H2,1-2H3/t7?,8-,9+,10-,11+/m1/s1
InChIKeyZGUVIGYAGMFZSH-ASQTVCIVSA-N
MW218.29 g/mol
LogP0.29
Rot. Bonds4

About (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol

(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol (PubChem CID 70483403) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol
PubChem CID70483403
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol
SMILESCCCC(CC)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O4/c1-3-5-7(4-2)11-10(14)9(13)8(12)6-15-11/h7-14H,3-6H2,1-2H3/t7?,8-,9+,10-,11+/m1/s1
InChIKeyZGUVIGYAGMFZSH-ASQTVCIVSA-N
XLogP0.29
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol (CID 70483403) is (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol is CCCC(CC)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol?
The InChIKey is ZGUVIGYAGMFZSH-ASQTVCIVSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-5-7(4-2)11-10(14)9(13)8(12)6-15-11/h7-14H,3-6H2,1-2H3/t7?,8-,9+,10-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol?
(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol has a molecular weight of 218.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol is sourced from PubChem (CID 70483403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).