(3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid

C10H10O3 — CID 97047034

IUPAC(3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C10H10O3/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-4,9H,5-6H2,(H,11,12)/t9-/m0/s1
InChIKeyVXXPDVSKXQEYHP-VIFPVBQESA-N
MW178.19 g/mol
LogP1.21
Rot. Bonds1

About (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid

(3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid (PubChem CID 97047034) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid
PubChem CID97047034
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C10H10O3/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-4,9H,5-6H2,(H,11,12)/t9-/m0/s1
InChIKeyVXXPDVSKXQEYHP-VIFPVBQESA-N
XLogP1.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The IUPAC name of (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid (CID 97047034) is (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid.
What is the SMILES notation for (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The canonical SMILES for (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CO1.
What is the InChIKey of (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The InChIKey is VXXPDVSKXQEYHP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10O3/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-4,9H,5-6H2,(H,11,12)/t9-/m0/s1.
What are the key properties of (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid?
(3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dihydro-1H-isochromene-3-carboxylic acid is sourced from PubChem (CID 97047034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).