2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate

C31H51NO7Si — CID 15940873

IUPAC2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate
SMILESCOC1([C@@H](C)C[C@@H](C)CNC(=O)OCC[Si](C)(C)C)C[C@H]2O[C@]3(COCc4ccccc4)C[C@@H](C)C[C@@H](O3)[C@H]2O1
InChIInChI=1S/C31H51NO7Si/c1-22-16-26-28-27(38-30(17-22,37-26)21-35-20-25-11-9-8-10-12-25)18-31(34-4,39-28)24(3)15-23(2)19-32-29(33)36-13-14-40(5,6)7/h8-12,22-24,26-28H,13-21H2,1-7H3,(H,32,33)/t22-,23+,24-,26+,27+,28+,30-,31?/m0/s1
InChIKeyVFYWBBXYVNXAMP-IFQNOBHGSA-N
MW577.84 g/mol
LogP5.97
Rot. Bonds13

About 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate

2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate (PubChem CID 15940873) has the molecular formula C31H51NO7Si and a molecular weight of 577.84 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate
PubChem CID15940873
Molecular FormulaC31H51NO7Si
Molecular Weight577.84 g/mol
Exact Mass577.34
IUPAC Name2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate
SMILESCOC1([C@@H](C)C[C@@H](C)CNC(=O)OCC[Si](C)(C)C)C[C@H]2O[C@]3(COCc4ccccc4)C[C@@H](C)C[C@@H](O3)[C@H]2O1
InChIInChI=1S/C31H51NO7Si/c1-22-16-26-28-27(38-30(17-22,37-26)21-35-20-25-11-9-8-10-12-25)18-31(34-4,39-28)24(3)15-23(2)19-32-29(33)36-13-14-40(5,6)7/h8-12,22-24,26-28H,13-21H2,1-7H3,(H,32,33)/t22-,23+,24-,26+,27+,28+,30-,31?/m0/s1
InChIKeyVFYWBBXYVNXAMP-IFQNOBHGSA-N
XLogP5.97
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.84
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate with MolForge

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Related Compounds

2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 15940874
tert-butyl N-[3-[(6R)-2-phenylmethoxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl]propyl]carbamate
CID 134832514
(1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]
CID 135054613
benzyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate
CID 135078928
[(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate
CID 135079030
tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate
CID 11188551
benzyl N-[3-[(3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
CID 67938789
[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate
CID 70661353
[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 70661357
benzyl N-[3-[(3aS,4R,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-7-phenylselanyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]propyl]carbamate
CID 88522821
benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
CID 158302540
benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate
CID 10897977

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate (CID 15940873) is 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate is COC1([C@@H](C)C[C@@H](C)CNC(=O)OCC[Si](C)(C)C)C[C@H]2O[C@]3(COCc4ccccc4)C[C@@H](C)C[C@@H](O3)[C@H]2O1.
What is the InChIKey of 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate?
The InChIKey is VFYWBBXYVNXAMP-IFQNOBHGSA-N. The full InChI is InChI=1S/C31H51NO7Si/c1-22-16-26-28-27(38-30(17-22,37-26)21-35-20-25-11-9-8-10-12-25)18-31(34-4,39-28)24(3)15-23(2)19-32-29(33)36-13-14-40(5,6)7/h8-12,22-24,26-28H,13-21H2,1-7H3,(H,32,33)/t22-,23+,24-,26+,27+,28+,30-,31?/m0/s1.
What are the key properties of 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate?
2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate has a molecular weight of 577.84 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(2R,4S)-4-[(1R,2R,6R,8S,10S)-4-methoxy-10-methyl-8-(phenylmethoxymethyl)-3,7,12-trioxatricyclo[6.3.1.02,6]dodecan-4-yl]-2-methylpentyl]carbamate is sourced from PubChem (CID 15940873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).