(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one

C24H37NO6Si — CID 24767489

IUPAC(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
SMILESCN1C(=O)O[C@@H]2CO[C@@H]3C[C@@](COCc4ccccc4)(CO[Si](C)(C)C(C)(C)C)O[C@@H]3[C@@H]21
InChIInChI=1S/C24H37NO6Si/c1-23(2,3)32(5,6)29-16-24(15-27-13-17-10-8-7-9-11-17)12-18-21(31-24)20-19(14-28-18)30-22(26)25(20)4/h7-11,18-21H,12-16H2,1-6H3/t18-,19-,20-,21+,24-/m1/s1
InChIKeyZJQKJQXYCOGBSG-WSAMWWOZSA-N
MW463.65 g/mol
LogP3.97
Rot. Bonds7

About (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one

(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one (PubChem CID 24767489) has the molecular formula C24H37NO6Si and a molecular weight of 463.65 g/mol. Its IUPAC name is (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one.

Molecular Properties

Compound Name(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
PubChem CID24767489
Molecular FormulaC24H37NO6Si
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC Name(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
SMILESCN1C(=O)O[C@@H]2CO[C@@H]3C[C@@](COCc4ccccc4)(CO[Si](C)(C)C(C)(C)C)O[C@@H]3[C@@H]21
InChIInChI=1S/C24H37NO6Si/c1-23(2,3)32(5,6)29-16-24(15-27-13-17-10-8-7-9-11-17)12-18-21(31-24)20-19(14-28-18)30-22(26)25(20)4/h7-11,18-21H,12-16H2,1-6H3/t18-,19-,20-,21+,24-/m1/s1
InChIKeyZJQKJQXYCOGBSG-WSAMWWOZSA-N
XLogP3.97
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one with MolForge

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Related Compounds

benzyl (3aS,5R,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 134831444
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134877439
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928
tert-butyl (2R,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134962764
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
CID 134969703
tert-butyl-[[(4S,6S)-6-[(2R,4R)-4-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]pentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 135012008
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(2R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301086
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(2S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301087
benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 164682223
(5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 101386811
Tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 20800662
(2S,4R)-1-benzyloxycarbonyl-2-acetoxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 56624892

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one?
The IUPAC name of (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one (CID 24767489) is (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one.
What is the SMILES notation for (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one?
The canonical SMILES for (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one is CN1C(=O)O[C@@H]2CO[C@@H]3C[C@@](COCc4ccccc4)(CO[Si](C)(C)C(C)(C)C)O[C@@H]3[C@@H]21.
What is the InChIKey of (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one?
The InChIKey is ZJQKJQXYCOGBSG-WSAMWWOZSA-N. The full InChI is InChI=1S/C24H37NO6Si/c1-23(2,3)32(5,6)29-16-24(15-27-13-17-10-8-7-9-11-17)12-18-21(31-24)20-19(14-28-18)30-22(26)25(20)4/h7-11,18-21H,12-16H2,1-6H3/t18-,19-,20-,21+,24-/m1/s1.
What are the key properties of (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one?
(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one has a molecular weight of 463.65 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one is sourced from PubChem (CID 24767489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).