tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate

C26H41NO7Si — CID 10984001

IUPACtert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@H](Cc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H41NO7Si/c1-17-21(34-35(8,9)26(5,6)7)19(15-18-13-11-10-12-14-18)22(28)31-16-20(23(29)32-17)27-24(30)33-25(2,3)4/h10-14,17,19-21H,15-16H2,1-9H3,(H,27,30)/t17-,19+,20-,21-/m0/s1
InChIKeyMNJLVYUZMXSJSZ-NRDMVMEKSA-N
MW507.70 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate

tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate (PubChem CID 10984001) has the molecular formula C26H41NO7Si and a molecular weight of 507.70 g/mol. Its IUPAC name is tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate
PubChem CID10984001
Molecular FormulaC26H41NO7Si
Molecular Weight507.70 g/mol
Exact Mass507.27
IUPAC Nametert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@H](Cc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H41NO7Si/c1-17-21(34-35(8,9)26(5,6)7)19(15-18-13-11-10-12-14-18)22(28)31-16-20(23(29)32-17)27-24(30)33-25(2,3)4/h10-14,17,19-21H,15-16H2,1-9H3,(H,27,30)/t17-,19+,20-,21-/m0/s1
InChIKeyMNJLVYUZMXSJSZ-NRDMVMEKSA-N
XLogP4.62
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123815894
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
CID 145114959
[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 86701264
[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate
CID 18682124
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[(3S,7S,8R,9S)-7,8-dihydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 159326774
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
[(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
CID 59879371
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
CID 59653317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate (CID 10984001) is tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@H](Cc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate?
The InChIKey is MNJLVYUZMXSJSZ-NRDMVMEKSA-N. The full InChI is InChI=1S/C26H41NO7Si/c1-17-21(34-35(8,9)26(5,6)7)19(15-18-13-11-10-12-14-18)22(28)31-16-20(23(29)32-17)27-24(30)33-25(2,3)4/h10-14,17,19-21H,15-16H2,1-9H3,(H,27,30)/t17-,19+,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate?
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate has a molecular weight of 507.70 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate is sourced from PubChem (CID 10984001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).