(2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid

C20H18O5 — CID 161203038

IUPAC(2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid
SMILESO=C(CC(CC1=CCc2ccccc21)C(=O)O)c1c(O)cccc1O
InChIInChI=1S/C20H18O5/c21-16-6-3-7-17(22)19(16)18(23)11-14(20(24)25)10-13-9-8-12-4-1-2-5-15(12)13/h1-7,9,14,21-22H,8,10-11H2,(H,24,25)
InChIKeyUVFUSOULEVKHJP-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.40
Rot. Bonds6

About (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid

(2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid (PubChem CID 161203038) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid
PubChem CID161203038
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid
SMILESO=C(CC(CC1=CCc2ccccc21)C(=O)O)c1c(O)cccc1O
InChIInChI=1S/C20H18O5/c21-16-6-3-7-17(22)19(16)18(23)11-14(20(24)25)10-13-9-8-12-4-1-2-5-15(12)13/h1-7,9,14,21-22H,8,10-11H2,(H,24,25)
InChIKeyUVFUSOULEVKHJP-UHFFFAOYSA-N
XLogP3.40
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;3H-inden-1-ylmethanol
CID 71363289
methyl (2R)-2-amino-3-(3H-inden-1-yl)propanoate
CID 58249638
3-(2-bromopropyl)-1H-indene
CID 23559641
3-[1-(3H-inden-1-yl)but-3-en-2-yl]-1H-indene
CID 102489808
2,2-difluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]propanamide
CID 159817588
3-(chloromethyl)-1H-indene
CID 55301076
ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
CID 157471590
(2S)-2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(3H-inden-1-yl)propanoic acid
CID 160804965
3-[(2S,5S)-6-fluoro-2,5-dimethylhexyl]-1H-indene
CID 157089800
(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 167542544
2-(3H-phenalen-1-yl)acetic acid
CID 140967462

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid (CID 161203038) is (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid is O=C(CC(CC1=CCc2ccccc21)C(=O)O)c1c(O)cccc1O.
What is the InChIKey of (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid?
The InChIKey is UVFUSOULEVKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c21-16-6-3-7-17(22)19(16)18(23)11-14(20(24)25)10-13-9-8-12-4-1-2-5-15(12)13/h1-7,9,14,21-22H,8,10-11H2,(H,24,25).
What are the key properties of (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid?
(2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 161203038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).