[(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane

C25H43IO2Si — CID 16732040

IUPAC[(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane
SMILESC=C(C)[C@@H]1CC(C)=C[C@H]2O[C@@H](/C=C(/I)CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]21
InChIInChI=1S/C25H43IO2Si/c1-16(2)23-12-20(9)13-25-24(23)15-22(28-25)14-21(26)10-11-27-29(17(3)4,18(5)6)19(7)8/h13-14,17-19,22-25H,1,10-12,15H2,2-9H3/b21-14+/t22-,23-,24-,25+/m0/s1
InChIKeyVRUMMONDDWDJDH-KVBPPFNTSA-N
MW530.61 g/mol
LogP8.20
Rot. Bonds9

About [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane

[(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane (PubChem CID 16732040) has the molecular formula C25H43IO2Si and a molecular weight of 530.61 g/mol. Its IUPAC name is [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane
PubChem CID16732040
Molecular FormulaC25H43IO2Si
Molecular Weight530.61 g/mol
Exact Mass530.21
IUPAC Name[(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane
SMILESC=C(C)[C@@H]1CC(C)=C[C@H]2O[C@@H](/C=C(/I)CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]21
InChIInChI=1S/C25H43IO2Si/c1-16(2)23-12-20(9)13-25-24(23)15-22(28-25)14-21(26)10-11-27-29(17(3)4,18(5)6)19(7)8/h13-14,17-19,22-25H,1,10-12,15H2,2-9H3/b21-14+/t22-,23-,24-,25+/m0/s1
InChIKeyVRUMMONDDWDJDH-KVBPPFNTSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 58.20
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 [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl-[2-[2-(2,6-dimethylhept-5-enyl)-3,6-dihydro-2H-pyran-6-yl]ethoxy]-dimethylsilane
CID 68706705
tert-butyl-[2-[(2R,6R)-2-[(2S)-2,4-dimethylpent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-dimethylsilane
CID 11163570
[(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 11785886
3-[(1R,3aS,4R,5Z,8R,9E)-1-methyl-4-propyl-1,3,3a,4,7,8-hexahydrocycloocta[c]furan-8-yl]propoxy-tert-butyl-dimethylsilane
CID 15807664
tert-butyl-[[(1R,2R,6R,7R,8R)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodeca-3,9-dien-10-yl]oxy]-dimethylsilane
CID 101345061
tert-butyl-[[(1R,2R,3R,4R,5S)-1-[(Z)-4-iodobut-3-enyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy]-dimethylsilane
CID 145925721
tert-butyl-[[(1S,2S,3S,4S,5R)-1-[(Z)-4-iodobut-3-enyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy]-dimethylsilane
CID 145925722
3-[(3aE,6R,9S,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane
CID 177435591
lithium 3-[(2R,4R,5R)-4-methyl-5-[(E)-pent-2-en-2-yl]oxolan-2-yl]propoxy-tri(propan-2-yl)silane
CID 177515296
3-[(2R,4R,5R)-4-methyl-5-[(E)-pent-2-en-2-yl]oxolan-2-yl]propoxy-tri(propan-2-yl)silane
CID 177515297
3-[(3aE,6S,9R,9aS)-9-propyl-1,3,5,6,9,9a-hexahydrocycloocta[c]furan-6-yl]propoxy-tert-butyl-dimethylsilane
CID 177604366

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane (CID 16732040) is [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane is C=C(C)[C@@H]1CC(C)=C[C@H]2O[C@@H](/C=C(/I)CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]21.
What is the InChIKey of [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane?
The InChIKey is VRUMMONDDWDJDH-KVBPPFNTSA-N. The full InChI is InChI=1S/C25H43IO2Si/c1-16(2)23-12-20(9)13-25-24(23)15-22(28-25)14-21(26)10-11-27-29(17(3)4,18(5)6)19(7)8/h13-14,17-19,22-25H,1,10-12,15H2,2-9H3/b21-14+/t22-,23-,24-,25+/m0/s1.
What are the key properties of [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane?
[(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane has a molecular weight of 530.61 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(2R,3aS,4R,7aS)-6-methyl-4-prop-1-en-2-yl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-yl]-3-iodobut-3-enoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 16732040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).