2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane

C12H21NO3Si — CID 132503980

IUPAC2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane
SMILESCC1(C)O[C@@H]2[C@@H](CN(O)[C@H]2C#C[Si](C)(C)C)O1
InChIInChI=1S/C12H21NO3Si/c1-12(2)15-10-8-13(14)9(11(10)16-12)6-7-17(3,4)5/h9-11,14H,8H2,1-5H3/t9-,10+,11-/m0/s1
InChIKeyKNEFWYUBPQFYFY-AXFHLTTASA-N
MW255.39 g/mol
LogP1.46
Rot. Bonds

About 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane

2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane (PubChem CID 132503980) has the molecular formula C12H21NO3Si and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane
PubChem CID132503980
Molecular FormulaC12H21NO3Si
Molecular Weight255.39 g/mol
Exact Mass255.13
IUPAC Name2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane
SMILESCC1(C)O[C@@H]2[C@@H](CN(O)[C@H]2C#C[Si](C)(C)C)O1
InChIInChI=1S/C12H21NO3Si/c1-12(2)15-10-8-13(14)9(11(10)16-12)6-7-17(3,4)5/h9-11,14H,8H2,1-5H3/t9-,10+,11-/m0/s1
InChIKeyKNEFWYUBPQFYFY-AXFHLTTASA-N
XLogP1.46
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane (CID 132503980) is 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane is CC1(C)O[C@@H]2[C@@H](CN(O)[C@H]2C#C[Si](C)(C)C)O1.
What is the InChIKey of 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane?
The InChIKey is KNEFWYUBPQFYFY-AXFHLTTASA-N. The full InChI is InChI=1S/C12H21NO3Si/c1-12(2)15-10-8-13(14)9(11(10)16-12)6-7-17(3,4)5/h9-11,14H,8H2,1-5H3/t9-,10+,11-/m0/s1.
What are the key properties of 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane?
2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane has a molecular weight of 255.39 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 132503980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).