[(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane

C25H33IO4SSi — CID 153401748

IUPAC[(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H]2C[S@@](=O)[C@](CI)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C25H33IO4SSi/c1-23(2,3)32(19-12-8-6-9-13-19,20-14-10-7-11-15-20)28-18-25(17-26)22-21(16-31(25)27)29-24(4,5)30-22/h6-15,21-22H,16-18H2,1-5H3/t21-,22-,25+,31+/m0/s1
InChIKeyLTMLXFKTFPPYOJ-GCVTWIBZSA-N
MW584.59 g/mol
LogP4.02
Rot. Bonds6

About [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 153401748) has the molecular formula C25H33IO4SSi and a molecular weight of 584.59 g/mol. Its IUPAC name is [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID153401748
Molecular FormulaC25H33IO4SSi
Molecular Weight584.59 g/mol
Exact Mass584.09
IUPAC Name[(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H]2C[S@@](=O)[C@](CI)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C25H33IO4SSi/c1-23(2,3)32(19-12-8-6-9-13-19,20-14-10-7-11-15-20)28-18-25(17-26)22-21(16-31(25)27)29-24(4,5)30-22/h6-15,21-22H,16-18H2,1-5H3/t21-,22-,25+,31+/m0/s1
InChIKeyLTMLXFKTFPPYOJ-GCVTWIBZSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane 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

[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
CID 15343718
(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 59751308
[(3aR,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 101488762
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane (CID 153401748) is [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)O[C@H]2C[S@@](=O)[C@](CI)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1.
What is the InChIKey of [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is LTMLXFKTFPPYOJ-GCVTWIBZSA-N. The full InChI is InChI=1S/C25H33IO4SSi/c1-23(2,3)32(19-12-8-6-9-13-19,20-14-10-7-11-15-20)28-18-25(17-26)22-21(16-31(25)27)29-24(4,5)30-22/h6-15,21-22H,16-18H2,1-5H3/t21-,22-,25+,31+/m0/s1.
What are the key properties of [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 584.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,6aR)-4-(iodomethyl)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 153401748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).