methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate

C19H16O2 — CID 102021158

IUPACmethyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
SMILESCOC(=O)C12C3CC4C(C31)C42c1cccc2ccccc12
InChIInChI=1S/C19H16O2/c1-21-17(20)19-14-9-13-15(16(14)19)18(13,19)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-16H,9H2,1H3
InChIKeyKMUSWAWZBPOQOT-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.15
Rot. Bonds2

About methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate

methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate (PubChem CID 102021158) has the molecular formula C19H16O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
PubChem CID102021158
Molecular FormulaC19H16O2
Molecular Weight276.33 g/mol
Exact Mass276.12
IUPAC Namemethyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
SMILESCOC(=O)C12C3CC4C(C31)C42c1cccc2ccccc12
InChIInChI=1S/C19H16O2/c1-21-17(20)19-14-9-13-15(16(14)19)18(13,19)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-16H,9H2,1H3
InChIKeyKMUSWAWZBPOQOT-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The IUPAC name of methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate (CID 102021158) is methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate.
What is the SMILES notation for methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The canonical SMILES for methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate is COC(=O)C12C3CC4C(C31)C42c1cccc2ccccc12.
What is the InChIKey of methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The InChIKey is KMUSWAWZBPOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-21-17(20)19-14-9-13-15(16(14)19)18(13,19)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-16H,9H2,1H3.
What are the key properties of methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-naphthalen-1-yltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate is sourced from PubChem (CID 102021158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).