(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

C30H43NO4Si — CID 102250868

IUPAC(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
SMILESCC1(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](c3ccccc3)C[C@H]2O1
InChIInChI=1S/C30H43NO4Si/c1-29(2,3)36(6,7)35-24-18-26-27(34-30(4,5)33-26)19-25(23-16-12-9-13-17-23)28(32)31(21-24)20-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3/t24-,25+,26-,27-/m1/s1
InChIKeyNOCQIOYWVNAJOI-HVWQDESWSA-N
MW509.76 g/mol
LogP6.50
Rot. Bonds5

About (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

(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 (PubChem CID 102250868) has the molecular formula C30H43NO4Si and a molecular weight of 509.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102250868
Molecular FormulaC30H43NO4Si
Molecular Weight509.76 g/mol
Exact Mass509.30
IUPAC Name(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
SMILESCC1(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](c3ccccc3)C[C@H]2O1
InChIInChI=1S/C30H43NO4Si/c1-29(2,3)36(6,7)35-24-18-26-27(34-30(4,5)33-26)19-25(23-16-12-9-13-17-23)28(32)31(21-24)20-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3/t24-,25+,26-,27-/m1/s1
InChIKeyNOCQIOYWVNAJOI-HVWQDESWSA-N
XLogP6.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(5R)-1-benzyl-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 10884298
(1S,2R,3S,7S,8S,9S,10R)-12-benzyl-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-8-triethylsilyloxy-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecan-11-one
CID 135012811
(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,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
(1S,2R,3S,7S,8S,9S,10R)-12-benzyl-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecan-11-one
CID 11039805
(3S,5R,6R,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-3-phenylazonan-2-one
CID 11442765
(1R,3S,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 11465136
(3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one
CID 102250856
(1S,3S,7R,9S)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-10-oxa-5-azabicyclo[7.1.0]decan-4-one
CID 102250870
ethyl (3R,5E,7S,8S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227065

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc3ccccc3)C(=O)[C@H](c3ccccc3)C[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is NOCQIOYWVNAJOI-HVWQDESWSA-N. The full InChI is InChI=1S/C30H43NO4Si/c1-29(2,3)36(6,7)35-24-18-26-27(34-30(4,5)33-26)19-25(23-16-12-9-13-17-23)28(32)31(21-24)20-22-14-10-8-11-15-22/h8-17,24-27H,18-21H2,1-7H3/t24-,25+,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.76 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102250868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).