(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate

C21H21ClO5 — CID 9271046

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(OCc1cc(=O)oc2cc(O)ccc12)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H21ClO5/c22-21-8-12-3-13(9-21)7-20(6-12,11-21)19(25)26-10-14-4-18(24)27-17-5-15(23)1-2-16(14)17/h1-2,4-5,12-13,23H,3,6-11H2/t12-,13+,20?,21?
InChIKeyLTIZGUZNJQCUDH-GWEVUABKSA-N
MW388.85 g/mol
LogP4.12
Rot. Bonds3

About (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate

(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 9271046) has the molecular formula C21H21ClO5 and a molecular weight of 388.85 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID9271046
Molecular FormulaC21H21ClO5
Molecular Weight388.85 g/mol
Exact Mass388.11
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(OCc1cc(=O)oc2cc(O)ccc12)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H21ClO5/c22-21-8-12-3-13(9-21)7-20(6-12,11-21)19(25)26-10-14-4-18(24)27-17-5-15(23)1-2-16(14)17/h1-2,4-5,12-13,23H,3,6-11H2/t12-,13+,20?,21?
InChIKeyLTIZGUZNJQCUDH-GWEVUABKSA-N
XLogP4.12
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843983
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
CID 7867041
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 42903813
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888752
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4688181
(7-methyl-2-oxochromen-4-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2453151
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98293223
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate (CID 9271046) is (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(OCc1cc(=O)oc2cc(O)ccc12)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is LTIZGUZNJQCUDH-GWEVUABKSA-N. The full InChI is InChI=1S/C21H21ClO5/c22-21-8-12-3-13(9-21)7-20(6-12,11-21)19(25)26-10-14-4-18(24)27-17-5-15(23)1-2-16(14)17/h1-2,4-5,12-13,23H,3,6-11H2/t12-,13+,20?,21?.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 388.85 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 9271046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).