naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H18O2 — CID 99640270

IUPACnaphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@]1(C(=O)Oc2ccc3ccccc3c2)C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18O2/c1-19(12-13-6-8-16(19)10-13)18(20)21-17-9-7-14-4-2-3-5-15(14)11-17/h2-9,11,13,16H,10,12H2,1H3/t13-,16-,19+/m0/s1
InChIKeyZUXDQDXVFRQEDT-IYJAJMOOSA-N
MW278.35 g/mol
LogP4.35
Rot. Bonds2

About naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 99640270) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID99640270
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Namenaphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@]1(C(=O)Oc2ccc3ccccc3c2)C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18O2/c1-19(12-13-6-8-16(19)10-13)18(20)21-17-9-7-14-4-2-3-5-15(14)11-17/h2-9,11,13,16H,10,12H2,1H3/t13-,16-,19+/m0/s1
InChIKeyZUXDQDXVFRQEDT-IYJAJMOOSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 99640270) is naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@@]1(C(=O)Oc2ccc3ccccc3c2)C[C@H]2C=C[C@H]1C2.
What is the InChIKey of naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZUXDQDXVFRQEDT-IYJAJMOOSA-N. The full InChI is InChI=1S/C19H18O2/c1-19(12-13-6-8-16(19)10-13)18(20)21-17-9-7-14-4-2-3-5-15(14)11-17/h2-9,11,13,16H,10,12H2,1H3/t13-,16-,19+/m0/s1.
What are the key properties of naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 99640270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).