(3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

C20H37NO4Si — CID 101003385

IUPAC(3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC(C)[Si](O[C@@H]1CCC(=O)N2C[C@H]3OC(C)(C)O[C@H]3C12)(C(C)C)C(C)C
InChIInChI=1S/C20H37NO4Si/c1-12(2)26(13(3)4,14(5)6)25-15-9-10-17(22)21-11-16-19(18(15)21)24-20(7,8)23-16/h12-16,18-19H,9-11H2,1-8H3/t15-,16-,18?,19-/m1/s1
InChIKeyBMRNCTDYPZXFIR-HBWQRAEZSA-N
MW383.61 g/mol
LogP4.07
Rot. Bonds5

About (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

(3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (PubChem CID 101003385) has the molecular formula C20H37NO4Si and a molecular weight of 383.61 g/mol. Its IUPAC name is (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.

Molecular Properties

Compound Name(3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
PubChem CID101003385
Molecular FormulaC20H37NO4Si
Molecular Weight383.61 g/mol
Exact Mass383.25
IUPAC Name(3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC(C)[Si](O[C@@H]1CCC(=O)N2C[C@H]3OC(C)(C)O[C@H]3C12)(C(C)C)C(C)C
InChIInChI=1S/C20H37NO4Si/c1-12(2)26(13(3)4,14(5)6)25-15-9-10-17(22)21-11-16-19(18(15)21)24-20(7,8)23-16/h12-16,18-19H,9-11H2,1-8H3/t15-,16-,18?,19-/m1/s1
InChIKeyBMRNCTDYPZXFIR-HBWQRAEZSA-N
XLogP4.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.61
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The IUPAC name of (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (CID 101003385) is (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.
What is the SMILES notation for (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The canonical SMILES for (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is CC(C)[Si](O[C@@H]1CCC(=O)N2C[C@H]3OC(C)(C)O[C@H]3C12)(C(C)C)C(C)C.
What is the InChIKey of (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The InChIKey is BMRNCTDYPZXFIR-HBWQRAEZSA-N. The full InChI is InChI=1S/C20H37NO4Si/c1-12(2)26(13(3)4,14(5)6)25-15-9-10-17(22)21-11-16-19(18(15)21)24-20(7,8)23-16/h12-16,18-19H,9-11H2,1-8H3/t15-,16-,18?,19-/m1/s1.
What are the key properties of (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
(3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one has a molecular weight of 383.61 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9R,9bS)-2,2-dimethyl-9-tri(propan-2-yl)silyloxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is sourced from PubChem (CID 101003385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).