[(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane

C24H47IO5Si2 — CID 11519996

IUPAC[(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1C/C(I)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H47IO5Si2/c1-11-32(12-2,13-3)30-22-19(26-17-20-21(22)29-24(7,8)28-20)16-18(25)14-15-27-31(9,10)23(4,5)6/h14,19-22H,11-13,15-17H2,1-10H3/b18-14-/t19-,20-,21-,22+/m1/s1
InChIKeyCXLSMGSWVUJENY-HHJLVKRJSA-N
MW598.71 g/mol
LogP7.03
Rot. Bonds10

About [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane

[(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane (PubChem CID 11519996) has the molecular formula C24H47IO5Si2 and a molecular weight of 598.71 g/mol. Its IUPAC name is [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane
PubChem CID11519996
Molecular FormulaC24H47IO5Si2
Molecular Weight598.71 g/mol
Exact Mass598.20
IUPAC Name[(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1C/C(I)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H47IO5Si2/c1-11-32(12-2,13-3)30-22-19(26-17-20-21(22)29-24(7,8)28-20)16-18(25)14-15-27-31(9,10)23(4,5)6/h14,19-22H,11-13,15-17H2,1-10H3/b18-14-/t19-,20-,21-,22+/m1/s1
InChIKeyCXLSMGSWVUJENY-HHJLVKRJSA-N
XLogP7.03
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane 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

[(3aS,4S,5R,7aS)-7-iodo-4-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tri(propan-2-yl)silane
CID 72190643
[(3aS,4S,7S,7aS)-2,2-dimethyl-4-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 135000837
[(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294482
[(3aR,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tri(propan-2-yl)silane
CID 10027086
(Z)-4-[(3aR,6R,7S,7aR)-2,2-dimethyl-7-triethylsilyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-iodobut-2-en-1-ol
CID 11525927

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane?
The IUPAC name of [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane (CID 11519996) is [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane.
What is the SMILES notation for [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane?
The canonical SMILES for [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1C/C(I)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane?
The InChIKey is CXLSMGSWVUJENY-HHJLVKRJSA-N. The full InChI is InChI=1S/C24H47IO5Si2/c1-11-32(12-2,13-3)30-22-19(26-17-20-21(22)29-24(7,8)28-20)16-18(25)14-15-27-31(9,10)23(4,5)6/h14,19-22H,11-13,15-17H2,1-10H3/b18-14-/t19-,20-,21-,22+/m1/s1.
What are the key properties of [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane?
[(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane has a molecular weight of 598.71 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane is sourced from PubChem (CID 11519996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).