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

C21H24O5 — CID 8753523

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCc1cc2c(COC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)cc(=O)oc2cc1O
InChIInChI=1S/C21H24O5/c1-2-13-7-17-16(9-21(24)26-19(17)10-18(13)22)11-25-20(23)8-15-6-12-3-4-14(15)5-12/h7,9-10,12,14-15,22H,2-6,8,11H2,1H3/t12-,14-,15+/m0/s1
InChIKeyWCKQZXBNVCHEBW-AEGPPILISA-N
MW356.42 g/mol
LogP3.93
Rot. Bonds5

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

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 8753523) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID8753523
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCc1cc2c(COC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)cc(=O)oc2cc1O
InChIInChI=1S/C21H24O5/c1-2-13-7-17-16(9-21(24)26-19(17)10-18(13)22)11-25-20(23)8-15-6-12-3-4-14(15)5-12/h7,9-10,12,14-15,22H,2-6,8,11H2,1H3/t12-,14-,15+/m0/s1
InChIKeyWCKQZXBNVCHEBW-AEGPPILISA-N
XLogP3.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916745
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6599141
(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-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940007
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7394600
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967646
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 8753523) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is CCc1cc2c(COC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is WCKQZXBNVCHEBW-AEGPPILISA-N. The full InChI is InChI=1S/C21H24O5/c1-2-13-7-17-16(9-21(24)26-19(17)10-18(13)22)11-25-20(23)8-15-6-12-3-4-14(15)5-12/h7,9-10,12,14-15,22H,2-6,8,11H2,1H3/t12-,14-,15+/m0/s1.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 356.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 8753523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).