1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate

C21H24O5 — CID 78093484

IUPAC1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOc1cccc2c1CC(O)(C(=O)OC13CC4CC(CC(C4)C1)C3)C2=O
InChIInChI=1S/C21H24O5/c1-25-17-4-2-3-15-16(17)11-21(24,18(15)22)19(23)26-20-8-12-5-13(9-20)7-14(6-12)10-20/h2-4,12-14,24H,5-11H2,1H3
InChIKeyVDSVKFUZEJQWQO-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.68
Rot. Bonds3

About 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate

1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 78093484) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID78093484
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
SMILESCOc1cccc2c1CC(O)(C(=O)OC13CC4CC(CC(C4)C1)C3)C2=O
InChIInChI=1S/C21H24O5/c1-25-17-4-2-3-15-16(17)11-21(24,18(15)22)19(23)26-20-8-12-5-13(9-20)7-14(6-12)10-20/h2-4,12-14,24H,5-11H2,1H3
InChIKeyVDSVKFUZEJQWQO-UHFFFAOYSA-N
XLogP2.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 101426354
ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 158400302
methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 141436908
1-(adamantane-1-carbonyl)-8-methoxy-2,3-dihydroquinolin-4-one
CID 110635370
1-adamantyl benzoate
CID 2753105
N-[(1R)-1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide
CID 7302966
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
2-bromo-4-methoxy-2,3-dihydroinden-1-one
CID 82024143
1-[4-[4-(2-methoxyphenyl)phenyl]phenyl]ethanone
CID 23629162
3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
CID 90246339
1-hydroxy-4-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 18518702
(4aS,9aR)-4a,9a-dihydroxy-5-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 134962885

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate (CID 78093484) is 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate is COc1cccc2c1CC(O)(C(=O)OC13CC4CC(CC(C4)C1)C3)C2=O.
What is the InChIKey of 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is VDSVKFUZEJQWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-25-17-4-2-3-15-16(17)11-21(24,18(15)22)19(23)26-20-8-12-5-13(9-20)7-14(6-12)10-20/h2-4,12-14,24H,5-11H2,1H3.
What are the key properties of 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate?
1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 78093484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).