(3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol

C8H16O4 — CID 135036867

IUPAC(3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol
SMILESCCCO[C@H]1[C@@H](O)CO[C@@H]1CO
InChIInChI=1S/C8H16O4/c1-2-3-11-8-6(10)5-12-7(8)4-9/h6-10H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyBUOQPYGZPXKDIT-RNJXMRFFSA-N
MW176.21 g/mol
LogP-0.47
Rot. Bonds4

About (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol

(3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol (PubChem CID 135036867) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol
PubChem CID135036867
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol
SMILESCCCO[C@H]1[C@@H](O)CO[C@@H]1CO
InChIInChI=1S/C8H16O4/c1-2-3-11-8-6(10)5-12-7(8)4-9/h6-10H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyBUOQPYGZPXKDIT-RNJXMRFFSA-N
XLogP-0.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol?
The IUPAC name of (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol (CID 135036867) is (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol.
What is the SMILES notation for (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol?
The canonical SMILES for (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol is CCCO[C@H]1[C@@H](O)CO[C@@H]1CO.
What is the InChIKey of (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol?
The InChIKey is BUOQPYGZPXKDIT-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-3-11-8-6(10)5-12-7(8)4-9/h6-10H,2-5H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol?
(3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol has a molecular weight of 176.21 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-3-ol is sourced from PubChem (CID 135036867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).