2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C26H30O4 — CID 71059071

IUPAC2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC1(C)CCC[C@H]1c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C26H30O4/c1-26(2)12-4-7-22(26)20-5-3-6-21-19(20)10-11-23(21)30-17-8-9-18-16(13-25(27)28)15-29-24(18)14-17/h3,5-6,8-9,14,16,22-23H,4,7,10-13,15H2,1-2H3,(H,27,28)/t16?,22-,23+/m0/s1
InChIKeyGTHWCOMTYKMOPP-HHBYWCROSA-N
MW406.52 g/mol
LogP6.00
Rot. Bonds5

About 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71059071) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID71059071
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC1(C)CCC[C@H]1c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C26H30O4/c1-26(2)12-4-7-22(26)20-5-3-6-21-19(20)10-11-23(21)30-17-8-9-18-16(13-25(27)28)15-29-24(18)14-17/h3,5-6,8-9,14,16,22-23H,4,7,10-13,15H2,1-2H3,(H,27,28)/t16?,22-,23+/m0/s1
InChIKeyGTHWCOMTYKMOPP-HHBYWCROSA-N
XLogP6.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71059071) is 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC1(C)CCC[C@H]1c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is GTHWCOMTYKMOPP-HHBYWCROSA-N. The full InChI is InChI=1S/C26H30O4/c1-26(2)12-4-7-22(26)20-5-3-6-21-19(20)10-11-23(21)30-17-8-9-18-16(13-25(27)28)15-29-24(18)14-17/h3,5-6,8-9,14,16,22-23H,4,7,10-13,15H2,1-2H3,(H,27,28)/t16?,22-,23+/m0/s1.
What are the key properties of 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 406.52 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-4-[(1R)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71059071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).