(3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one

C14H25NO4Si — CID 52916676

IUPAC(3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
SMILESCC1(C)O[C@@H]2[C@H]3C(O[Si](C)(C)C)CCCN3C(=O)[C@@H]2O1
InChIInChI=1S/C14H25NO4Si/c1-14(2)17-11-10-9(19-20(3,4)5)7-6-8-15(10)13(16)12(11)18-14/h9-12H,6-8H2,1-5H3/t9?,10-,11-,12-/m1/s1
InChIKeyMFLWQRVYKOKYTF-OMQAKBTRSA-N
MW299.44 g/mol
LogP1.73
Rot. Bonds2

About (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one

(3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one (PubChem CID 52916676) has the molecular formula C14H25NO4Si and a molecular weight of 299.44 g/mol. Its IUPAC name is (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one.

Molecular Properties

Compound Name(3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
PubChem CID52916676
Molecular FormulaC14H25NO4Si
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name(3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
SMILESCC1(C)O[C@@H]2[C@H]3C(O[Si](C)(C)C)CCCN3C(=O)[C@@H]2O1
InChIInChI=1S/C14H25NO4Si/c1-14(2)17-11-10-9(19-20(3,4)5)7-6-8-15(10)13(16)12(11)18-14/h9-12H,6-8H2,1-5H3/t9?,10-,11-,12-/m1/s1
InChIKeyMFLWQRVYKOKYTF-OMQAKBTRSA-N
XLogP1.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one?
The IUPAC name of (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one (CID 52916676) is (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one.
What is the SMILES notation for (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one?
The canonical SMILES for (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one is CC1(C)O[C@@H]2[C@H]3C(O[Si](C)(C)C)CCCN3C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one?
The InChIKey is MFLWQRVYKOKYTF-OMQAKBTRSA-N. The full InChI is InChI=1S/C14H25NO4Si/c1-14(2)17-11-10-9(19-20(3,4)5)7-6-8-15(10)13(16)12(11)18-14/h9-12H,6-8H2,1-5H3/t9?,10-,11-,12-/m1/s1.
What are the key properties of (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one?
(3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one has a molecular weight of 299.44 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS,9bR)-2,2-dimethyl-9-trimethylsilyloxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one is sourced from PubChem (CID 52916676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).