[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C18H28BrNO8 — CID 86701264

IUPAC[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@@H]1CBr
InChIInChI=1S/C18H28BrNO8/c1-9(2)14(21)27-13-10(3)26-16(23)12(8-25-15(22)11(13)7-19)20-17(24)28-18(4,5)6/h9-13H,7-8H2,1-6H3,(H,20,24)/t10-,11+,12-,13-/m0/s1
InChIKeyBDHKVEKDONGTEA-RNJOBUHISA-N
MW466.33 g/mol
LogP1.95
Rot. Bonds4

About [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 86701264) has the molecular formula C18H28BrNO8 and a molecular weight of 466.33 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID86701264
Molecular FormulaC18H28BrNO8
Molecular Weight466.33 g/mol
Exact Mass465.10
IUPAC Name[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@@H]1CBr
InChIInChI=1S/C18H28BrNO8/c1-9(2)14(21)27-13-10(3)26-16(23)12(8-25-15(22)11(13)7-19)20-17(24)28-18(4,5)6/h9-13H,7-8H2,1-6H3,(H,20,24)/t10-,11+,12-,13-/m0/s1
InChIKeyBDHKVEKDONGTEA-RNJOBUHISA-N
XLogP1.95
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3S,6S,7R,8R)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-methylsulfonyloxyethyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 86701267
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123345168
[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123815894
[(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 161039147
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
[(3S,6S,7R,8R)-3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59040220
tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59036861
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 163054487
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate
CID 20636677
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [(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) is [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@@H]1CBr.
What is the InChIKey of [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is BDHKVEKDONGTEA-RNJOBUHISA-N. The full InChI is InChI=1S/C18H28BrNO8/c1-9(2)14(21)27-13-10(3)26-16(23)12(8-25-15(22)11(13)7-19)20-17(24)28-18(4,5)6/h9-13H,7-8H2,1-6H3,(H,20,24)/t10-,11+,12-,13-/m0/s1.
What are the key properties of [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 466.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 86701264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).