2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C12H14O5 — CID 125300617

IUPAC2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOCOc1ccc2c(c1)OC[C@@H]2CC(=O)O
InChIInChI=1S/C12H14O5/c1-15-7-17-9-2-3-10-8(4-12(13)14)6-16-11(10)5-9/h2-3,5,8H,4,6-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyXJPKDDQTCPEDDI-QMMMGPOBSA-N
MW238.24 g/mol
LogP1.62
Rot. Bonds5

About 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 125300617) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID125300617
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOCOc1ccc2c(c1)OC[C@@H]2CC(=O)O
InChIInChI=1S/C12H14O5/c1-15-7-17-9-2-3-10-8(4-12(13)14)6-16-11(10)5-9/h2-3,5,8H,4,6-7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyXJPKDDQTCPEDDI-QMMMGPOBSA-N
XLogP1.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 125300617) is 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COCOc1ccc2c(c1)OC[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is XJPKDDQTCPEDDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-7-17-9-2-3-10-8(4-12(13)14)6-16-11(10)5-9/h2-3,5,8H,4,6-7H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 238.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 125300617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).