2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H30O5 — CID 90647059

IUPAC2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)C(C)(C)CO2
InChIInChI=1S/C29H30O5/c1-17-10-25-28(29(3,4)16-34-25)18(2)27(17)20-7-5-6-19(11-20)14-32-22-8-9-23-21(12-26(30)31)15-33-24(23)13-22/h5-11,13,21H,12,14-16H2,1-4H3,(H,30,31)/t21-/m1/s1
InChIKeyBGGKTXJIRNIJRR-OAQYLSRUSA-N
MW458.55 g/mol
LogP6.17
Rot. Bonds6

About 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90647059) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90647059
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)C(C)(C)CO2
InChIInChI=1S/C29H30O5/c1-17-10-25-28(29(3,4)16-34-25)18(2)27(17)20-7-5-6-19(11-20)14-32-22-8-9-23-21(12-26(30)31)15-33-24(23)13-22/h5-11,13,21H,12,14-16H2,1-4H3,(H,30,31)/t21-/m1/s1
InChIKeyBGGKTXJIRNIJRR-OAQYLSRUSA-N
XLogP6.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90647059) is 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)C(C)(C)CO2.
What is the InChIKey of 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is BGGKTXJIRNIJRR-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30O5/c1-17-10-25-28(29(3,4)16-34-25)18(2)27(17)20-7-5-6-19(11-20)14-32-22-8-9-23-21(12-26(30)31)15-33-24(23)13-22/h5-11,13,21H,12,14-16H2,1-4H3,(H,30,31)/t21-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 458.55 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90647059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).