1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate

C20H22O4 — CID 101426354

IUPAC1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)[C@]1(O)Cc2ccccc2C1=O
InChIInChI=1S/C20H22O4/c21-17-16-4-2-1-3-15(16)11-20(17,23)18(22)24-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,23H,5-11H2/t12?,13?,14?,19?,20-/m0/s1
InChIKeyNTJZJNWRULUISG-SYPJPGIQSA-N
MW326.39 g/mol
LogP2.67
Rot. Bonds2

About 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate

1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 101426354) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
PubChem CID101426354
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)[C@]1(O)Cc2ccccc2C1=O
InChIInChI=1S/C20H22O4/c21-17-16-4-2-1-3-15(16)11-20(17,23)18(22)24-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,23H,5-11H2/t12?,13?,14?,19?,20-/m0/s1
InChIKeyNTJZJNWRULUISG-SYPJPGIQSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1H-Indene-1,3(2H)-dione, 2-hydroxy-2-(2-oxo-1,2-diphenylethyl)-
CID 3054055
Ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
CID 4963222
1-Adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 141433175
1-Adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 12165753
2-(1-Benzoyl-2-oxo-2-phenylethyl)-2-hydroxy-1H-indene-1,3(2H)-dione
CID 363395
1-adamantyl 2-fluoro-3-oxo-1H-indene-2-carboxylate
CID 12165754
1-adamantyl 2,5-difluoro-3-oxo-1H-indene-2-carboxylate
CID 176438839
tert-butyl (2S)-6-fluoro-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 177856644
tert-butyl (2S)-7-fluoro-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 177856649
tert-butyl (2S)-5-fluoro-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 177856654
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 50922911

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate (CID 101426354) is 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate is O=C(OC12CC3CC(CC(C3)C1)C2)[C@]1(O)Cc2ccccc2C1=O.
What is the InChIKey of 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is NTJZJNWRULUISG-SYPJPGIQSA-N. The full InChI is InChI=1S/C20H22O4/c21-17-16-4-2-1-3-15(16)11-20(17,23)18(22)24-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,23H,5-11H2/t12?,13?,14?,19?,20-/m0/s1.
What are the key properties of 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 101426354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).