8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate

C27H38O3 — CID 69019422

IUPAC8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate
SMILESCC(=O)C(C)=C(C(C)C(=O)OC1=C2CC(C1)C1CCCC21)C1C(C)=CCCC1(C)C
InChIInChI=1S/C27H38O3/c1-15-9-8-12-27(5,6)25(15)24(16(2)18(4)28)17(3)26(29)30-23-14-19-13-22(23)21-11-7-10-20(19)21/h9,17,19-21,25H,7-8,10-14H2,1-6H3
InChIKeySLUOHNNPUBPGHC-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.55
Rot. Bonds5

About 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate

8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate (PubChem CID 69019422) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate.

Molecular Properties

Compound Name8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate
PubChem CID69019422
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate
SMILESCC(=O)C(C)=C(C(C)C(=O)OC1=C2CC(C1)C1CCCC21)C1C(C)=CCCC1(C)C
InChIInChI=1S/C27H38O3/c1-15-9-8-12-27(5,6)25(15)24(16(2)18(4)28)17(3)26(29)30-23-14-19-13-22(23)21-11-7-10-20(19)21/h9,17,19-21,25H,7-8,10-14H2,1-6H3
InChIKeySLUOHNNPUBPGHC-UHFFFAOYSA-N
XLogP6.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate?
The IUPAC name of 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate (CID 69019422) is 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate.
What is the SMILES notation for 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate?
The canonical SMILES for 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate is CC(=O)C(C)=C(C(C)C(=O)OC1=C2CC(C1)C1CCCC21)C1C(C)=CCCC1(C)C.
What is the InChIKey of 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate?
The InChIKey is SLUOHNNPUBPGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-15-9-8-12-27(5,6)25(15)24(16(2)18(4)28)17(3)26(29)30-23-14-19-13-22(23)21-11-7-10-20(19)21/h9,17,19-21,25H,7-8,10-14H2,1-6H3.
What are the key properties of 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate?
8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate has a molecular weight of 410.60 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tricyclo[5.2.1.02,6]dec-7-enyl 2,4-dimethyl-5-oxo-3-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enoate is sourced from PubChem (CID 69019422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).