[(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

C15H27ClO3Si — CID 139262750

IUPAC[(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC=C(Cl)[C@H]2O1
InChIInChI=1S/C15H27ClO3Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8,11-13H,9H2,1-7H3/t11-,12+,13-/m0/s1
InChIKeyMTAMRKYQRYVBNX-XQQFMLRXSA-N
MW318.92 g/mol
LogP4.42
Rot. Bonds2

About [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 139262750) has the molecular formula C15H27ClO3Si and a molecular weight of 318.92 g/mol. Its IUPAC name is [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID139262750
Molecular FormulaC15H27ClO3Si
Molecular Weight318.92 g/mol
Exact Mass318.14
IUPAC Name[(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC=C(Cl)[C@H]2O1
InChIInChI=1S/C15H27ClO3Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8,11-13H,9H2,1-7H3/t11-,12+,13-/m0/s1
InChIKeyMTAMRKYQRYVBNX-XQQFMLRXSA-N
XLogP4.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.92
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (CID 139262750) is [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is CC1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC=C(Cl)[C@H]2O1.
What is the InChIKey of [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MTAMRKYQRYVBNX-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H27ClO3Si/c1-14(2,3)20(6,7)19-11-9-8-10(16)12-13(11)18-15(4,5)17-12/h8,11-13H,9H2,1-7H3/t11-,12+,13-/m0/s1.
What are the key properties of [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 318.92 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 139262750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).