(1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one

C29H51NO5Si2 — CID 101374564

IUPAC(1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C29H51NO5Si2/c1-27(2,3)36(9,10)33-20-23-26(35-37(11,12)28(4,5)6)24-25(31)22(29(7,8)34-23)19-32-30(24)18-21-16-14-13-15-17-21/h13-17,22-24,26H,18-20H2,1-12H3/t22-,23+,24+,26+/m0/s1
InChIKeyUSJQHKJHKFTNDT-POMLREGLSA-N
MW549.90 g/mol
LogP6.58
Rot. Bonds7

About (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one

(1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one (PubChem CID 101374564) has the molecular formula C29H51NO5Si2 and a molecular weight of 549.90 g/mol. Its IUPAC name is (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one.

Molecular Properties

Compound Name(1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
PubChem CID101374564
Molecular FormulaC29H51NO5Si2
Molecular Weight549.90 g/mol
Exact Mass549.33
IUPAC Name(1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
SMILESCC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C29H51NO5Si2/c1-27(2,3)36(9,10)33-20-23-26(35-37(11,12)28(4,5)6)24-25(31)22(29(7,8)34-23)19-32-30(24)18-21-16-14-13-15-17-21/h13-17,22-24,26H,18-20H2,1-12H3/t22-,23+,24+,26+/m0/s1
InChIKeyUSJQHKJHKFTNDT-POMLREGLSA-N
XLogP6.58
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one with MolForge

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Related Compounds

(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134835854
(1R,4S,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
CID 101374557
(1R,5S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134833999
(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one
CID 134836248
(5S,6S)-5-[benzyl(ethoxy)amino]-6-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyloxepan-4-one
CID 134939061
(8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134939062
(1R,5S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135010078
(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135010079
(1S,5R,6S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135026656
(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclopentane]-9-one
CID 101374551
(1S,5R,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[3,7-dioxa-2-azabicyclo[3.3.1]nonane-6,1'-cyclohexane]-9-one
CID 101374552
(1S,4R,5R,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one
CID 101897322

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one?
The IUPAC name of (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one (CID 101374564) is (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one.
What is the SMILES notation for (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one?
The canonical SMILES for (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one is CC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one?
The InChIKey is USJQHKJHKFTNDT-POMLREGLSA-N. The full InChI is InChI=1S/C29H51NO5Si2/c1-27(2,3)36(9,10)33-20-23-26(35-37(11,12)28(4,5)6)24-25(31)22(29(7,8)34-23)19-32-30(24)18-21-16-14-13-15-17-21/h13-17,22-24,26H,18-20H2,1-12H3/t22-,23+,24+,26+/m0/s1.
What are the key properties of (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one?
(1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one has a molecular weight of 549.90 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6S)-7-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3,8-dioxa-7-azabicyclo[4.3.1]decan-10-one is sourced from PubChem (CID 101374564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).