(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid

C11H12O3 — CID 97028374

IUPAC(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
SMILESCc1cc2c(cc1C)[C@H](C(=O)O)CO2
InChIInChI=1S/C11H12O3/c1-6-3-8-9(11(12)13)5-14-10(8)4-7(6)2/h3-4,9H,5H2,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyXQOJZDSJJIMTQW-SECBINFHSA-N
MW192.21 g/mol
LogP1.86
Rot. Bonds1

About (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid

(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid (PubChem CID 97028374) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
PubChem CID97028374
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
SMILESCc1cc2c(cc1C)[C@H](C(=O)O)CO2
InChIInChI=1S/C11H12O3/c1-6-3-8-9(11(12)13)5-14-10(8)4-7(6)2/h3-4,9H,5H2,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyXQOJZDSJJIMTQW-SECBINFHSA-N
XLogP1.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The IUPAC name of (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid (CID 97028374) is (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid is Cc1cc2c(cc1C)[C@H](C(=O)O)CO2.
What is the InChIKey of (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The InChIKey is XQOJZDSJJIMTQW-SECBINFHSA-N. The full InChI is InChI=1S/C11H12O3/c1-6-3-8-9(11(12)13)5-14-10(8)4-7(6)2/h3-4,9H,5H2,1-2H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid?
(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 97028374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).