(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

C37H67NO6Si3 — CID 135012811

IUPAC(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
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2OC(C)(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H](C(=O)N2Cc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H67NO6Si3/c1-16-47(17-2,18-3)44-33-29(42-45(12,13)35(4,5)6)27-24-28(38(34(27)39)25-26-22-20-19-21-23-26)30(43-46(14,15)36(7,8)9)31-32(33)41-37(10,11)40-31/h19-23,27-33H,16-18,24-25H2,1-15H3/t27-,28+,29+,30-,31-,32+,33-/m1/s1
InChIKeyQUCOHNFSTIGDAY-GWNFUUCPSA-N
MW706.20 g/mol
LogP9.11
Rot. Bonds11

About (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

(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 (PubChem CID 135012811) has the molecular formula C37H67NO6Si3 and a molecular weight of 706.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135012811
Molecular FormulaC37H67NO6Si3
Molecular Weight706.20 g/mol
Exact Mass705.43
IUPAC Name(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
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2OC(C)(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H](C(=O)N2Cc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H67NO6Si3/c1-16-47(17-2,18-3)44-33-29(42-45(12,13)35(4,5)6)27-24-28(38(34(27)39)25-26-22-20-19-21-23-26)30(43-46(14,15)36(7,8)9)31-32(33)41-37(10,11)40-31/h19-23,27-33H,16-18,24-25H2,1-15H3/t27-,28+,29+,30-,31-,32+,33-/m1/s1
InChIKeyQUCOHNFSTIGDAY-GWNFUUCPSA-N
XLogP9.11
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.20
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
(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
(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
CID 15973319

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@H]1[C@H]2OC(C)(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H](C(=O)N2Cc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is QUCOHNFSTIGDAY-GWNFUUCPSA-N. The full InChI is InChI=1S/C37H67NO6Si3/c1-16-47(17-2,18-3)44-33-29(42-45(12,13)35(4,5)6)27-24-28(38(34(27)39)25-26-22-20-19-21-23-26)30(43-46(14,15)36(7,8)9)31-32(33)41-37(10,11)40-31/h19-23,27-33H,16-18,24-25H2,1-15H3/t27-,28+,29+,30-,31-,32+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 706.20 g/mol, XLogP of 9.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135012811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).