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

C18H16O8 — CID 159952677

IUPAC(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2ccccc2O1.O=C(O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/2C9H8O4/c2*10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h2*1-4,8H,5H2,(H,10,11)/t2*8-/m00/s1
InChIKeyOCHSKNPNPVJURI-GRHHLOCNSA-N
MW360.32 g/mol
LogP1.82
Rot. Bonds2

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

(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 159952677) has the molecular formula C18H16O8 and a molecular weight of 360.32 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 CID159952677
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2ccccc2O1.O=C(O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/2C9H8O4/c2*10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h2*1-4,8H,5H2,(H,10,11)/t2*8-/m00/s1
InChIKeyOCHSKNPNPVJURI-GRHHLOCNSA-N
XLogP1.82
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071
(2R)-4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]morpholine-2-carboxylic acid
CID 129366605
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 66033099
cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 120676420
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831

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 159952677) 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.O=C(O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is OCHSKNPNPVJURI-GRHHLOCNSA-N. The full InChI is InChI=1S/2C9H8O4/c2*10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h2*1-4,8H,5H2,(H,10,11)/t2*8-/m00/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 360.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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 159952677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).