(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C9H8O4 — CID 687061

IUPAC(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1
InChIKeyHMBHAQMOBKLWRX-QMMMGPOBSA-N
MW180.16 g/mol
LogP0.91
Rot. Bonds1

About (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 687061) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID687061
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1
InChIKeyHMBHAQMOBKLWRX-QMMMGPOBSA-N
XLogP0.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 687061) is (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is O=C(O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is HMBHAQMOBKLWRX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1.
What are the key properties of (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 687061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).