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

C22H22Cl2O4 — CID 7843983

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)c2cc1Cl
InChIInChI=1S/C22H22Cl2O4/c1-12-2-18-16(5-17(12)23)15(4-19(25)28-18)10-27-20(26)21-6-13-3-14(7-21)9-22(24,8-13)11-21/h2,4-5,13-14H,3,6-11H2,1H3/t13-,14+,21?,22?
InChIKeyNWTILKUSCBFROT-NAZSJPOASA-N
MW421.32 g/mol
LogP5.38
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7843983) has the molecular formula C22H22Cl2O4 and a molecular weight of 421.32 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7843983
Molecular FormulaC22H22Cl2O4
Molecular Weight421.32 g/mol
Exact Mass420.09
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)c2cc1Cl
InChIInChI=1S/C22H22Cl2O4/c1-12-2-18-16(5-17(12)23)15(4-19(25)28-18)10-27-20(26)21-6-13-3-14(7-21)9-22(24,8-13)11-21/h2,4-5,13-14H,3,6-11H2,1H3/t13-,14+,21?,22?
InChIKeyNWTILKUSCBFROT-NAZSJPOASA-N
XLogP5.38
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271046
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 42903813
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916745
(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
CID 7867041
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4688181
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7195010

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7843983) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate is Cc1cc2oc(=O)cc(COC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is NWTILKUSCBFROT-NAZSJPOASA-N. The full InChI is InChI=1S/C22H22Cl2O4/c1-12-2-18-16(5-17(12)23)15(4-19(25)28-18)10-27-20(26)21-6-13-3-14(7-21)9-22(24,8-13)11-21/h2,4-5,13-14H,3,6-11H2,1H3/t13-,14+,21?,22?.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7843983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).