1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate

C21H26O2 — CID 123181580

IUPAC1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate
SMILESCC(CCc1ccccc1)C(=O)OC12CC3CC4CC(C1)C43C2
InChIInChI=1S/C21H26O2/c1-14(7-8-15-5-3-2-4-6-15)19(22)23-20-11-17-9-16-10-18(12-20)21(16,17)13-20/h2-6,14,16-18H,7-13H2,1H3
InChIKeyDFRUYNKZWIUCAS-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.38
Rot. Bonds5

About 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate

1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate (PubChem CID 123181580) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Name1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate
PubChem CID123181580
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate
SMILESCC(CCc1ccccc1)C(=O)OC12CC3CC4CC(C1)C43C2
InChIInChI=1S/C21H26O2/c1-14(7-8-15-5-3-2-4-6-15)19(22)23-20-11-17-9-16-10-18(12-20)21(16,17)13-20/h2-6,14,16-18H,7-13H2,1H3
InChIKeyDFRUYNKZWIUCAS-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-Methylphenyl)-5-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,2-difluoropropanoate
CID 91384660
2-[4-(4-Fluorophenyl)-10-hydroxy-10-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636550
2-[4-(4-Fluorophenyl)-10-oxo-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636577
2-[(2S,5S)-2-(4-fluorophenyl)-5-methoxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 153669966
6-(Difluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylic acid
CID 162754764
Methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate
CID 163848532
10,10-Difluoro-5-phenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylic acid
CID 166908969
Dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate
CID 11133739
methyl (1S,3aR,4R,5S,6aR)-6a-hydroxy-5-(3-phenylpropyl)hexahydro-1,4-ethanopentalene-1(2H)-carboxylate
CID 129011732
Methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate
CID 15372334
2-(10-Oxo-4-phenyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl)acetic acid
CID 71128935
(2-Methyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) 4-anthracen-1-ylbutanoate
CID 88904856

Frequently Asked Questions

What is the IUPAC name of 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate?
The IUPAC name of 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate (CID 123181580) is 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate.
What is the SMILES notation for 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate?
The canonical SMILES for 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate is CC(CCc1ccccc1)C(=O)OC12CC3CC4CC(C1)C43C2.
What is the InChIKey of 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate?
The InChIKey is DFRUYNKZWIUCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-14(7-8-15-5-3-2-4-6-15)19(22)23-20-11-17-9-16-10-18(12-20)21(16,17)13-20/h2-6,14,16-18H,7-13H2,1H3.
What are the key properties of 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate?
1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate has a molecular weight of 310.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetracyclo[5.2.1.03,8.05,8]decanyl 2-methyl-4-phenylbutanoate is sourced from PubChem (CID 123181580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).