[(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate

C23H27IO4 — CID 163467605

IUPAC[(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3[C@H]4CC[C@H](O4)[C@]3(I)C2=O)c(C)c1
InChIInChI=1S/C23H27IO4/c1-11-9-12(2)16(13(3)10-11)17-19(28-21(26)22(4,5)6)18-14-7-8-15(27-14)23(18,24)20(17)25/h9-10,14-15,18H,7-8H2,1-6H3/t14-,15+,18?,23-/m1/s1
InChIKeyBTXHHTCSZPYMDM-KGHLEDDBSA-N
MW494.37 g/mol
LogP4.85
Rot. Bonds2

About [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate

[(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate (PubChem CID 163467605) has the molecular formula C23H27IO4 and a molecular weight of 494.37 g/mol. Its IUPAC name is [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
PubChem CID163467605
Molecular FormulaC23H27IO4
Molecular Weight494.37 g/mol
Exact Mass494.10
IUPAC Name[(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3[C@H]4CC[C@H](O4)[C@]3(I)C2=O)c(C)c1
InChIInChI=1S/C23H27IO4/c1-11-9-12(2)16(13(3)10-11)17-19(28-21(26)22(4,5)6)18-14-7-8-15(27-14)23(18,24)20(17)25/h9-10,14-15,18H,7-8H2,1-6H3/t14-,15+,18?,23-/m1/s1
InChIKeyBTXHHTCSZPYMDM-KGHLEDDBSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate (CID 163467605) is [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate is Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3[C@H]4CC[C@H](O4)[C@]3(I)C2=O)c(C)c1.
What is the InChIKey of [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
The InChIKey is BTXHHTCSZPYMDM-KGHLEDDBSA-N. The full InChI is InChI=1S/C23H27IO4/c1-11-9-12(2)16(13(3)10-11)17-19(28-21(26)22(4,5)6)18-14-7-8-15(27-14)23(18,24)20(17)25/h9-10,14-15,18H,7-8H2,1-6H3/t14-,15+,18?,23-/m1/s1.
What are the key properties of [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate?
[(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate has a molecular weight of 494.37 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7S)-6-iodo-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163467605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).