methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate

C20H18O2 — CID 102515751

IUPACmethyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate
SMILESCOC(=O)[C@@]12C3c4ccccc4C(C[C@@H]1c1ccccc1)C32
InChIInChI=1S/C20H18O2/c1-22-19(21)20-16(12-7-3-2-4-8-12)11-15-13-9-5-6-10-14(13)17(20)18(15)20/h2-10,15-18H,11H2,1H3/t15?,16-,17?,18?,20-/m1/s1
InChIKeyUOKSFPVFYLIKIO-PKAOKKRLSA-N
MW290.36 g/mol
LogP3.84
Rot. Bonds2

About methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate

methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate (PubChem CID 102515751) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate
PubChem CID102515751
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Namemethyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate
SMILESCOC(=O)[C@@]12C3c4ccccc4C(C[C@@H]1c1ccccc1)C32
InChIInChI=1S/C20H18O2/c1-22-19(21)20-16(12-7-3-2-4-8-12)11-15-13-9-5-6-10-14(13)17(20)18(15)20/h2-10,15-18H,11H2,1H3/t15?,16-,17?,18?,20-/m1/s1
InChIKeyUOKSFPVFYLIKIO-PKAOKKRLSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
CID 125036000
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
methyl 2-(2-phenylcyclopropyl)benzoate
CID 54447263
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007316
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
methyl (3S,3aS,9bR)-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carboxylate
CID 101459715

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate (CID 102515751) is methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate is COC(=O)[C@@]12C3c4ccccc4C(C[C@@H]1c1ccccc1)C32.
What is the InChIKey of methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate?
The InChIKey is UOKSFPVFYLIKIO-PKAOKKRLSA-N. The full InChI is InChI=1S/C20H18O2/c1-22-19(21)20-16(12-7-3-2-4-8-12)11-15-13-9-5-6-10-14(13)17(20)18(15)20/h2-10,15-18H,11H2,1H3/t15?,16-,17?,18?,20-/m1/s1.
What are the key properties of methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate?
methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate is sourced from PubChem (CID 102515751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).