(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C23H22O4 — CID 7394600

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C23H22O4/c24-21(11-17-10-14-5-6-16(17)9-14)26-13-18-12-22(25)27-20-8-7-15-3-1-2-4-19(15)23(18)20/h1-4,7-8,12,14,16-17H,5-6,9-11,13H2/t14-,16-,17-/m0/s1
InChIKeyAAQDJAHOLKXVGF-XIRDDKMYSA-N
MW362.43 g/mol
LogP4.82
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 7394600) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID7394600
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C23H22O4/c24-21(11-17-10-14-5-6-16(17)9-14)26-13-18-12-22(25)27-20-8-7-15-3-1-2-4-19(15)23(18)20/h1-4,7-8,12,14,16-17H,5-6,9-11,13H2/t14-,16-,17-/m0/s1
InChIKeyAAQDJAHOLKXVGF-XIRDDKMYSA-N
XLogP4.82
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7810301
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 8753523
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98412806
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916745
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
CID 3497590
(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-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916751
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404
(3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate
CID 5140670
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 31593603
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
(3-oxobenzo[f]chromen-1-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861643

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 7394600) is (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is AAQDJAHOLKXVGF-XIRDDKMYSA-N. The full InChI is InChI=1S/C23H22O4/c24-21(11-17-10-14-5-6-16(17)9-14)26-13-18-12-22(25)27-20-8-7-15-3-1-2-4-19(15)23(18)20/h1-4,7-8,12,14,16-17H,5-6,9-11,13H2/t14-,16-,17-/m0/s1.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 362.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 7394600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).