3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid

C28H38O6 — CID 67874874

IUPAC3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid
SMILESCc1c2c(c(CCC(O)CC(O)CC(=O)O)c(C(C)C)c1OCc1ccccc1)OC(C)(C)C2
InChIInChI=1S/C28H38O6/c1-17(2)25-22(12-11-20(29)13-21(30)14-24(31)32)27-23(15-28(4,5)34-27)18(3)26(25)33-16-19-9-7-6-8-10-19/h6-10,17,20-21,29-30H,11-16H2,1-5H3,(H,31,32)
InChIKeyBKQCFJXBDVTXCK-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.93
Rot. Bonds11

About 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid

3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid (PubChem CID 67874874) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid
PubChem CID67874874
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid
SMILESCc1c2c(c(CCC(O)CC(O)CC(=O)O)c(C(C)C)c1OCc1ccccc1)OC(C)(C)C2
InChIInChI=1S/C28H38O6/c1-17(2)25-22(12-11-20(29)13-21(30)14-24(31)32)27-23(15-28(4,5)34-27)18(3)26(25)33-16-19-9-7-6-8-10-19/h6-10,17,20-21,29-30H,11-16H2,1-5H3,(H,31,32)
InChIKeyBKQCFJXBDVTXCK-UHFFFAOYSA-N
XLogP4.93
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Raxofelast
CID 65961
3-[(1R,2R,3aS,8bS)-1-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 9865732
2-[5-(4-Hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
CID 22228623
2-[6-[[3-(2,4-Dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111689
2-[6-[[3-[4-(2-Ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111734
2-[6-[[3-(2,4,6-Trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111766
2-(3-(2,6-Dimethylbenzyloxy)-4-methylphenyl)acetic acid
CID 44547163
Acetic acid (R)-4-benzyloxy-1-hydroxymethyl-3-oxo-1,3-dihydro-isobenzofuran-1-ylmethyl ester
CID 44331397
sodium (3R)-6-[2-(4-fluorophenyl)-4-hydroxy-3,5,6-tri(propan-2-yl)phenoxy]-3,5-dihydroxyhexanoate
CID 44332020
disodium;(3R,5S)-6-[3-(4-fluorophenyl)-4-hydroxy-2,5,6-tri(propan-2-yl)phenoxy]-3,5-dihydroxyhexanoate;acetate
CID 44387497
methyl (1S,4aR,5R,7R,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44436757
2-[[2,5-Bis(2-phenylethoxy)phenyl]methyl]hexanoic acid
CID 53363222

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid?
The IUPAC name of 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid (CID 67874874) is 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid.
What is the SMILES notation for 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid?
The canonical SMILES for 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid is Cc1c2c(c(CCC(O)CC(O)CC(=O)O)c(C(C)C)c1OCc1ccccc1)OC(C)(C)C2.
What is the InChIKey of 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid?
The InChIKey is BKQCFJXBDVTXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-17(2)25-22(12-11-20(29)13-21(30)14-24(31)32)27-23(15-28(4,5)34-27)18(3)26(25)33-16-19-9-7-6-8-10-19/h6-10,17,20-21,29-30H,11-16H2,1-5H3,(H,31,32).
What are the key properties of 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid?
3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid has a molecular weight of 470.61 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid is sourced from PubChem (CID 67874874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).