(1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid

C15H14O5 — CID 129363933

IUPAC(1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid
SMILESCO[C@H]1O[C@H](OC)c2cc3cc(C(=O)O)ccc3cc21
InChIInChI=1S/C15H14O5/c1-18-14-11-6-8-3-4-9(13(16)17)5-10(8)7-12(11)15(19-2)20-14/h3-7,14-15H,1-2H3,(H,16,17)/t14-,15-/m0/s1
InChIKeyLBZXITQWIPLJNT-GJZGRUSLSA-N
MW274.27 g/mol
LogP2.86
Rot. Bonds3

About (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid

(1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid (PubChem CID 129363933) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid
PubChem CID129363933
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name(1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid
SMILESCO[C@H]1O[C@H](OC)c2cc3cc(C(=O)O)ccc3cc21
InChIInChI=1S/C15H14O5/c1-18-14-11-6-8-3-4-9(13(16)17)5-10(8)7-12(11)15(19-2)20-14/h3-7,14-15H,1-2H3,(H,16,17)/t14-,15-/m0/s1
InChIKeyLBZXITQWIPLJNT-GJZGRUSLSA-N
XLogP2.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid?
The IUPAC name of (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid (CID 129363933) is (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid.
What is the SMILES notation for (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid?
The canonical SMILES for (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid is CO[C@H]1O[C@H](OC)c2cc3cc(C(=O)O)ccc3cc21.
What is the InChIKey of (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid?
The InChIKey is LBZXITQWIPLJNT-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H14O5/c1-18-14-11-6-8-3-4-9(13(16)17)5-10(8)7-12(11)15(19-2)20-14/h3-7,14-15H,1-2H3,(H,16,17)/t14-,15-/m0/s1.
What are the key properties of (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid?
(1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid is sourced from PubChem (CID 129363933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).