(1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one

C30H51NO5Si2 — CID 11827843

IUPAC(1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]([C@@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C30H51NO5Si2/c1-28(2,3)37(9,10)35-23-21-18-22(31(27(21)32)19-20-16-14-13-15-17-20)24(36-38(11,12)29(4,5)6)26-25(23)33-30(7,8)34-26/h13-17,21-26H,18-19H2,1-12H3/t21-,22+,23+,24-,25-,26-/m0/s1
InChIKeyQXGRVKRFTGBUGE-HGJFOVQVSA-N
MW561.91 g/mol
LogP6.72
Rot. Bonds6

About (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one

(1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one (PubChem CID 11827843) has the molecular formula C30H51NO5Si2 and a molecular weight of 561.91 g/mol. Its IUPAC name is (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one.

Molecular Properties

Compound Name(1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one
PubChem CID11827843
Molecular FormulaC30H51NO5Si2
Molecular Weight561.91 g/mol
Exact Mass561.33
IUPAC Name(1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]([C@@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C30H51NO5Si2/c1-28(2,3)37(9,10)35-23-21-18-22(31(27(21)32)19-20-16-14-13-15-17-20)24(36-38(11,12)29(4,5)6)26-25(23)33-30(7,8)34-26/h13-17,21-26H,18-19H2,1-12H3/t21-,22+,23+,24-,25-,26-/m0/s1
InChIKeyQXGRVKRFTGBUGE-HGJFOVQVSA-N
XLogP6.72
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one with MolForge

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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
(5S)-1-benzyl-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11038157
(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
CID 11114609
(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
(1'S,6'R,9'R)-7'-benzyl-9'-(methoxymethyl)spiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10592610
(1'S,6'R,9'S)-7'-benzyl-9'-hydroxyspiro[1,3-dioxolane-2,4'-7-azabicyclo[4.2.1]nonane]-8'-one
CID 10804394
(4R,5R)-5-[(S)-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10884818
(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
(1R,2S,3S,7S,8R,9S)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one
CID 11135493
(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11812364
(2R)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
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(4S)-4-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3,3-dimethylazetidin-2-one
CID 101785915

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one?
The IUPAC name of (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one (CID 11827843) is (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one.
What is the SMILES notation for (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one?
The canonical SMILES for (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one is CC1(C)O[C@@H]2[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]([C@@H]2O[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O.
What is the InChIKey of (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one?
The InChIKey is QXGRVKRFTGBUGE-HGJFOVQVSA-N. The full InChI is InChI=1S/C30H51NO5Si2/c1-28(2,3)37(9,10)35-23-21-18-22(31(27(21)32)19-20-16-14-13-15-17-20)24(36-38(11,12)29(4,5)6)26-25(23)33-30(7,8)34-26/h13-17,21-26H,18-19H2,1-12H3/t21-,22+,23+,24-,25-,26-/m0/s1.
What are the key properties of (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one?
(1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one has a molecular weight of 561.91 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,8S,9R)-10-benzyl-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecan-11-one is sourced from PubChem (CID 11827843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).