(3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one

C24H38ClNO4Si — CID 102250869

IUPAC(3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
SMILESCC1(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](Cl)C[C@H]2O1
InChIInChI=1S/C24H38ClNO4Si/c1-23(2,3)31(6,7)30-18-13-20-21(29-24(4,5)28-20)14-19(25)22(27)26(16-18)15-17-11-9-8-10-12-17/h8-12,18-21H,13-16H2,1-7H3/t18-,19-,20-,21-/m1/s1
InChIKeyREQCXFKAPHARHH-XRXFAXGQSA-N
MW468.11 g/mol
LogP5.33
Rot. Bonds4

About (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one

(3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one (PubChem CID 102250869) has the molecular formula C24H38ClNO4Si and a molecular weight of 468.11 g/mol. Its IUPAC name is (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one.

Molecular Properties

Compound Name(3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
PubChem CID102250869
Molecular FormulaC24H38ClNO4Si
Molecular Weight468.11 g/mol
Exact Mass467.23
IUPAC Name(3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
SMILESCC1(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](Cl)C[C@H]2O1
InChIInChI=1S/C24H38ClNO4Si/c1-23(2,3)31(6,7)30-18-13-20-21(29-24(4,5)28-20)14-19(25)22(27)26(16-18)15-17-11-9-8-10-12-17/h8-12,18-21H,13-16H2,1-7H3/t18-,19-,20-,21-/m1/s1
InChIKeyREQCXFKAPHARHH-XRXFAXGQSA-N
XLogP5.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.11
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250860
(1S,3R,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250872
(3aS,5R,9R,10aS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
CID 102250866
(3aR,5S,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-phenyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one
CID 102250868
[(3R,5S,6S,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
CID 102250878
(3R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloroazonan-2-one
CID 102250858
[(3R,5R,6R,8R)-6-acetyloxy-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxoazonan-5-yl] acetate
CID 102250865
(3R,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one
CID 102250867
(3R,5S,6S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5,6-dihydroxyazonan-2-one
CID 102250879

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one?
The IUPAC name of (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one (CID 102250869) is (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one.
What is the SMILES notation for (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one?
The canonical SMILES for (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one is CC1(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](Cl)C[C@H]2O1.
What is the InChIKey of (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one?
The InChIKey is REQCXFKAPHARHH-XRXFAXGQSA-N. The full InChI is InChI=1S/C24H38ClNO4Si/c1-23(2,3)31(6,7)30-18-13-20-21(29-24(4,5)28-20)14-19(25)22(27)26(16-18)15-17-11-9-8-10-12-17/h8-12,18-21H,13-16H2,1-7H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one?
(3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one has a molecular weight of 468.11 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,9R,10aR)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2,2-dimethyl-4,5,8,9,10,10a-hexahydro-3aH-[1,3]dioxolo[4,5-e]azonin-6-one is sourced from PubChem (CID 102250869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).