(3S)-oxolane-3-carboxylic acid

C5H8O3 — CID 40784874

IUPAC(3S)-oxolane-3-carboxylic acid
SMILESO=C(O)[C@H]1CCOC1
InChIInChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
InChIKeyBOTREHHXSQGWTR-BYPYZUCNSA-N
MW116.12 g/mol
LogP0.11
Rot. Bonds1

About (3S)-oxolane-3-carboxylic acid

(3S)-oxolane-3-carboxylic acid (PubChem CID 40784874) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is (3S)-oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-oxolane-3-carboxylic acid
PubChem CID40784874
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name(3S)-oxolane-3-carboxylic acid
SMILESO=C(O)[C@H]1CCOC1
InChIInChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
InChIKeyBOTREHHXSQGWTR-BYPYZUCNSA-N
XLogP0.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-oxolane-3-carboxylic acid?
The IUPAC name of (3S)-oxolane-3-carboxylic acid (CID 40784874) is (3S)-oxolane-3-carboxylic acid.
What is the SMILES notation for (3S)-oxolane-3-carboxylic acid?
The canonical SMILES for (3S)-oxolane-3-carboxylic acid is O=C(O)[C@H]1CCOC1.
What is the InChIKey of (3S)-oxolane-3-carboxylic acid?
The InChIKey is BOTREHHXSQGWTR-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1.
What are the key properties of (3S)-oxolane-3-carboxylic acid?
(3S)-oxolane-3-carboxylic acid has a molecular weight of 116.12 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-oxolane-3-carboxylic acid is sourced from PubChem (CID 40784874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).