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

C26H30O5 — CID 67950975

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

2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67950975) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 67950975
• Molecular Formula: C26H30O5
• Molecular Weight: 422.52 g/mol
• Exact Mass: 422.21
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CC1(C)CCCO[C@H]1c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
• InChI: InChI=1S/C26H30O5/c1-26(2)11-4-12-29-25(26)21-6-3-5-20-19(21)9-10-22(20)31-17-7-8-18-16(13-24(27)28)15-30-23(18)14-17/h3,5-8,14,16,22,25H,4,9-13,15H2,1-2H3,(H,27,28)/t16-,22-,25+/m1/s1
• InChIKey: VPNZYBUKQOOAQS-PKHVTESESA-N
• XLogP: 5.58
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-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-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67950975) is 2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-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-[(2R)-3,3-dimethyloxan-2-yl]-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-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC1(C)CCCO[C@H]1c1cccc2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.

What is the InChIKey of 2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is VPNZYBUKQOOAQS-PKHVTESESA-N. The full InChI is InChI=1S/C26H30O5/c1-26(2)11-4-12-29-25(26)21-6-3-5-20-19(21)9-10-22(20)31-17-7-8-18-16(13-24(27)28)15-30-23(18)14-17/h3,5-8,14,16,22,25H,4,9-13,15H2,1-2H3,(H,27,28)/t16-,22-,25+/m1/s1.

What are the key properties of 2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 422.52 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-[(2R)-3,3-dimethyloxan-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67950975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).