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

C52H60O8 — CID 159140608

IUPAC2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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)OC[C@H]2CC(=O)O.CC1(C)CCC[C@H]1c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/2C26H30O4/c2*1-26(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/h2*3,5-6,8-9,14,16,22-23H,4,7,10-13,15H2,1-2H3,(H,27,28)/t16-,22+,23-;16-,22-,23-/m11/s1
InChIKeyKIAUBTUJOKUDBI-CCDVZNRCSA-N
MW813.04 g/mol
LogP11.99
Rot. Bonds10

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

2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 159140608) has the molecular formula C52H60O8 and a molecular weight of 813.04 g/mol. Its IUPAC name is 2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID159140608
Molecular FormulaC52H60O8
Molecular Weight813.04 g/mol
Exact Mass812.43
IUPAC Name2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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)OC[C@H]2CC(=O)O.CC1(C)CCC[C@H]1c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/2C26H30O4/c2*1-26(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/h2*3,5-6,8-9,14,16,22-23H,4,7,10-13,15H2,1-2H3,(H,27,28)/t16-,22+,23-;16-,22-,23-/m11/s1
InChIKeyKIAUBTUJOKUDBI-CCDVZNRCSA-N
XLogP11.99
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.04
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 159140608) is 2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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)OC[C@H]2CC(=O)O.CC1(C)CCC[C@H]1c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is KIAUBTUJOKUDBI-CCDVZNRCSA-N. The full InChI is InChI=1S/2C26H30O4/c2*1-26(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/h2*3,5-6,8-9,14,16,22-23H,4,7,10-13,15H2,1-2H3,(H,27,28)/t16-,22+,23-;16-,22-,23-/m11/s1.
What are the key properties of 2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-2,2-dimethylcyclopentyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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 813.04 g/mol, XLogP of 11.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-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-[(3S)-6-[[(1R)-4-[(1S)-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 159140608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).