[(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C22H28AlClO4Si — CID 134991651

IUPAC[(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC[C@H]1OCC[C@H]2O[Al](Cl)O[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O4Si.Al.ClH/c1-22(2,3)27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)26-16-20-21(24)19(23)14-15-25-20;;/h4-13,19-21H,14-16H2,1-3H3;;1H/q-2;+3;/p-1/t19-,20-,21+;;/m1../s1
InChIKeyAPDQEJQYNWALSB-DYIOVDSESA-M
MW446.98 g/mol
LogP3.36
Rot. Bonds5

About [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 134991651) has the molecular formula C22H28AlClO4Si and a molecular weight of 446.98 g/mol. Its IUPAC name is [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID134991651
Molecular FormulaC22H28AlClO4Si
Molecular Weight446.98 g/mol
Exact Mass446.13
IUPAC Name[(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC[C@H]1OCC[C@H]2O[Al](Cl)O[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O4Si.Al.ClH/c1-22(2,3)27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)26-16-20-21(24)19(23)14-15-25-20;;/h4-13,19-21H,14-16H2,1-3H3;;1H/q-2;+3;/p-1/t19-,20-,21+;;/m1../s1
InChIKeyAPDQEJQYNWALSB-DYIOVDSESA-M
XLogP3.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

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CID 101470803
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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 134991651) is [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OC[C@H]1OCC[C@H]2O[Al](Cl)O[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is APDQEJQYNWALSB-DYIOVDSESA-M. The full InChI is InChI=1S/C22H28O4Si.Al.ClH/c1-22(2,3)27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)26-16-20-21(24)19(23)14-15-25-20;;/h4-13,19-21H,14-16H2,1-3H3;;1H/q-2;+3;/p-1/t19-,20-,21+;;/m1../s1.
What are the key properties of [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 446.98 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-2-chloro-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxalumolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 134991651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).