naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate

C18H18O2 — CID 796702

IUPACnaphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)C1[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C18H18O2/c19-18(17-15-7-3-4-8-16(15)17)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-17H,3-4,7-8H2/t15-,16-/m1/s1
InChIKeyJIFVUPOFKWJWES-HZPDHXFCSA-N
MW266.34 g/mol
LogP4.18
Rot. Bonds2

About naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate

naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 796702) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID796702
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Namenaphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)C1[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C18H18O2/c19-18(17-15-7-3-4-8-16(15)17)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-17H,3-4,7-8H2/t15-,16-/m1/s1
InChIKeyJIFVUPOFKWJWES-HZPDHXFCSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate (CID 796702) is naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate is O=C(Oc1ccc2ccccc2c1)C1[C@@H]2CCCC[C@@H]12.
What is the InChIKey of naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is JIFVUPOFKWJWES-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18O2/c19-18(17-15-7-3-4-8-16(15)17)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-17H,3-4,7-8H2/t15-,16-/m1/s1.
What are the key properties of naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate?
naphthalen-2-yl (1R,6R)-bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 4.18, 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,6R)-bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 796702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).