methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate

C16H16O3 — CID 10538992

IUPACmethyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)O[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H16O3/c1-18-15(17)16(12-5-3-2-4-6-12)13-10-7-8-11(9-10)14(13)19-16/h2-8,10-11,13-14H,9H2,1H3/t10-,11+,13+,14-,16+/m0/s1
InChIKeySWQOZXXSVRPCOZ-FQNULLKNSA-N
MW256.30 g/mol
LogP2.28
Rot. Bonds2

About methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate

methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate (PubChem CID 10538992) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
PubChem CID10538992
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Namemethyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)O[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H16O3/c1-18-15(17)16(12-5-3-2-4-6-12)13-10-7-8-11(9-10)14(13)19-16/h2-8,10-11,13-14H,9H2,1H3/t10-,11+,13+,14-,16+/m0/s1
InChIKeySWQOZXXSVRPCOZ-FQNULLKNSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate?
The IUPAC name of methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate (CID 10538992) is methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate is COC(=O)[C@]1(c2ccccc2)O[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate?
The InChIKey is SWQOZXXSVRPCOZ-FQNULLKNSA-N. The full InChI is InChI=1S/C16H16O3/c1-18-15(17)16(12-5-3-2-4-6-12)13-10-7-8-11(9-10)14(13)19-16/h2-8,10-11,13-14H,9H2,1H3/t10-,11+,13+,14-,16+/m0/s1.
What are the key properties of methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate?
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate is sourced from PubChem (CID 10538992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).