(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C20H21ClO4 — CID 11916745

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)c2cc1Cl
InChIInChI=1S/C20H21ClO4/c1-11-4-18-16(9-17(11)21)15(8-20(23)25-18)10-24-19(22)7-14-6-12-2-3-13(14)5-12/h4,8-9,12-14H,2-3,5-7,10H2,1H3/t12-,13+,14+/m0/s1
InChIKeyVNGGYSKSNFNZOV-BFHYXJOUSA-N
MW360.84 g/mol
LogP4.62
Rot. Bonds4

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11916745) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11916745
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)c2cc1Cl
InChIInChI=1S/C20H21ClO4/c1-11-4-18-16(9-17(11)21)15(8-20(23)25-18)10-24-19(22)7-14-6-12-2-3-13(14)5-12/h4,8-9,12-14H,2-3,5-7,10H2,1H3/t12-,13+,14+/m0/s1
InChIKeyVNGGYSKSNFNZOV-BFHYXJOUSA-N
XLogP4.62
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6599141
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 8753523
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7810301
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98412806
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916751
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7394600
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98283157
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843983
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853741
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922777

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11916745) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is Cc1cc2oc(=O)cc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is VNGGYSKSNFNZOV-BFHYXJOUSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-11-4-18-16(9-17(11)21)15(8-20(23)25-18)10-24-19(22)7-14-6-12-2-3-13(14)5-12/h4,8-9,12-14H,2-3,5-7,10H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 360.84 g/mol, XLogP of 4.62, 4 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 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11916745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).