methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate

C21H24O2 — CID 162754519

IUPACmethyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate
SMILESCOC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C31CC1
InChIInChI=1S/C21H24O2/c1-23-17(22)18-9-15-10-21(13-18)16(19(15)7-8-19)11-20(21,12-18)14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3
InChIKeyBVPKBZSDKZVYGY-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.09
Rot. Bonds2

About methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate

methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate (PubChem CID 162754519) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate
PubChem CID162754519
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Namemethyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate
SMILESCOC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C31CC1
InChIInChI=1S/C21H24O2/c1-23-17(22)18-9-15-10-21(13-18)16(19(15)7-8-19)11-20(21,12-18)14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3
InChIKeyBVPKBZSDKZVYGY-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate?
The IUPAC name of methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate (CID 162754519) is methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate.
What is the SMILES notation for methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate?
The canonical SMILES for methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate is COC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C31CC1.
What is the InChIKey of methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate?
The InChIKey is BVPKBZSDKZVYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-23-17(22)18-9-15-10-21(13-18)16(19(15)7-8-19)11-20(21,12-18)14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3.
What are the key properties of methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate?
methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3'-phenylspiro[cyclopropane-1,6'-tetracyclo[5.3.1.03,9.05,9]undecane]-1'-carboxylate is sourced from PubChem (CID 162754519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).