(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

C18H33IO5Si — CID 11525927

IUPAC(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
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1C/C(I)=C/CO
InChIInChI=1S/C18H33IO5Si/c1-6-25(7-2,8-3)24-17-14(11-13(19)9-10-20)21-12-15-16(17)23-18(4,5)22-15/h9,14-17,20H,6-8,10-12H2,1-5H3/b13-9-/t14-,15-,16-,17+/m1/s1
InChIKeyBBBDFIQENBXFSR-PGRALFHGSA-N
MW484.45 g/mol
LogP4.00
Rot. Bonds8

About (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

(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 (PubChem CID 11525927) has the molecular formula C18H33IO5Si and a molecular weight of 484.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11525927
Molecular FormulaC18H33IO5Si
Molecular Weight484.45 g/mol
Exact Mass484.11
IUPAC Name(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
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1C/C(I)=C/CO
InChIInChI=1S/C18H33IO5Si/c1-6-25(7-2,8-3)24-17-14(11-13(19)9-10-20)21-12-15-16(17)23-18(4,5)22-15/h9,14-17,20H,6-8,10-12H2,1-5H3/b13-9-/t14-,15-,16-,17+/m1/s1
InChIKeyBBBDFIQENBXFSR-PGRALFHGSA-N
XLogP4.00
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
[(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
(E)-5-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 11078469
(3aS,4S,5R,7aS)-7-iodo-2,2-dimethyl-5-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 72189783

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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.
What is the InChIKey of (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?
The InChIKey is BBBDFIQENBXFSR-PGRALFHGSA-N. The full InChI is InChI=1S/C18H33IO5Si/c1-6-25(7-2,8-3)24-17-14(11-13(19)9-10-20)21-12-15-16(17)23-18(4,5)22-15/h9,14-17,20H,6-8,10-12H2,1-5H3/b13-9-/t14-,15-,16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.45 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11525927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).