(1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one

C24H39IO2Si — CID 10052187

IUPAC(1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
SMILESC/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H](C1=O)[C@H]23
InChIInChI=1S/C24H39IO2Si/c1-16(25)10-11-18(15-27-28(6,7)23(2,3)4)19-13-12-17-9-8-14-24(5)20(17)21(24)22(19)26/h9-10,18-21H,8,11-15H2,1-7H3/b16-10-/t18-,19-,20+,21+,24+/m1/s1
InChIKeyONMIWKKQELEXSH-QUBKRUSQSA-N
MW514.56 g/mol
LogP7.30
Rot. Bonds6

About (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one

(1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one (PubChem CID 10052187) has the molecular formula C24H39IO2Si and a molecular weight of 514.56 g/mol. Its IUPAC name is (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one.

Molecular Properties

Compound Name(1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
PubChem CID10052187
Molecular FormulaC24H39IO2Si
Molecular Weight514.56 g/mol
Exact Mass514.18
IUPAC Name(1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
SMILESC/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H](C1=O)[C@H]23
InChIInChI=1S/C24H39IO2Si/c1-16(25)10-11-18(15-27-28(6,7)23(2,3)4)19-13-12-17-9-8-14-24(5)20(17)21(24)22(19)26/h9-10,18-21H,8,11-15H2,1-7H3/b16-10-/t18-,19-,20+,21+,24+/m1/s1
InChIKeyONMIWKKQELEXSH-QUBKRUSQSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one?
The IUPAC name of (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one (CID 10052187) is (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one.
What is the SMILES notation for (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one?
The canonical SMILES for (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one is C/C(I)=C/C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=CCC[C@]3(C)[C@H](C1=O)[C@H]23.
What is the InChIKey of (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one?
The InChIKey is ONMIWKKQELEXSH-QUBKRUSQSA-N. The full InChI is InChI=1S/C24H39IO2Si/c1-16(25)10-11-18(15-27-28(6,7)23(2,3)4)19-13-12-17-9-8-14-24(5)20(17)21(24)22(19)26/h9-10,18-21H,8,11-15H2,1-7H3/b16-10-/t18-,19-,20+,21+,24+/m1/s1.
What are the key properties of (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one?
(1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one has a molecular weight of 514.56 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,11S)-4-[(Z,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-4-en-2-yl]-11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one is sourced from PubChem (CID 10052187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).