1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate

C20H21ClO4 — CID 50922911

IUPAC1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)[C@]1(O)Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C20H21ClO4/c21-15-1-2-16-14(6-15)10-20(24,17(16)22)18(23)25-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,24H,3-5,7-10H2/t11?,12?,13?,19?,20-/m0/s1
InChIKeyADBFUXQKRMVASE-MYKJLCNDSA-N
MW360.84 g/mol
LogP3.32
Rot. Bonds2

About 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate

1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 50922911) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate
PubChem CID50922911
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)[C@]1(O)Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C20H21ClO4/c21-15-1-2-16-14(6-15)10-20(24,17(16)22)18(23)25-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,24H,3-5,7-10H2/t11?,12?,13?,19?,20-/m0/s1
InChIKeyADBFUXQKRMVASE-MYKJLCNDSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate (CID 50922911) is 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate is O=C(OC12CC3CC(CC(C3)C1)C2)[C@]1(O)Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is ADBFUXQKRMVASE-MYKJLCNDSA-N. The full InChI is InChI=1S/C20H21ClO4/c21-15-1-2-16-14(6-15)10-20(24,17(16)22)18(23)25-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,24H,3-5,7-10H2/t11?,12?,13?,19?,20-/m0/s1.
What are the key properties of 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 360.84 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl (2S)-6-chloro-2-hydroxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 50922911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).