(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H14O4 — CID 122218105

IUPAC(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)[C@H]1CC2C=CC1C2
InChIInChI=1S/C17H14O4/c18-16-6-4-11-3-5-13(9-15(11)21-16)20-17(19)14-8-10-1-2-12(14)7-10/h1-6,9-10,12,14H,7-8H2/t10?,12?,14-/m0/s1
InChIKeyKZRFGOMERUNJPF-OVGLSYRBSA-N
MW282.30 g/mol
LogP2.91
Rot. Bonds2

About (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 122218105) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID122218105
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)[C@H]1CC2C=CC1C2
InChIInChI=1S/C17H14O4/c18-16-6-4-11-3-5-13(9-15(11)21-16)20-17(19)14-8-10-1-2-12(14)7-10/h1-6,9-10,12,14H,7-8H2/t10?,12?,14-/m0/s1
InChIKeyKZRFGOMERUNJPF-OVGLSYRBSA-N
XLogP2.91
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121414335
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21273715
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030
(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21271351
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100808985
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) morpholine-4-carboxylate
CID 847634
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53260987

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 122218105) is (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Oc1ccc2ccc(=O)oc2c1)[C@H]1CC2C=CC1C2.
What is the InChIKey of (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KZRFGOMERUNJPF-OVGLSYRBSA-N. The full InChI is InChI=1S/C17H14O4/c18-16-6-4-11-3-5-13(9-15(11)21-16)20-17(19)14-8-10-1-2-12(14)7-10/h1-6,9-10,12,14H,7-8H2/t10?,12?,14-/m0/s1.
What are the key properties of (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 122218105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).