[(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate

C15H27NO6 — CID 25231925

IUPAC[(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/C[C@@H](O)C[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-11(16-13(18)22-15(2,3)4)10-12(17)8-6-7-9-21-14(19)20-5/h6-7,11-12,17H,8-10H2,1-5H3,(H,16,18)/b7-6+/t11-,12-/m1/s1
InChIKeyVHFQJQVJMUMFMO-BYAJROORSA-N
MW317.38 g/mol
LogP2.38
Rot. Bonds7

About [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate

[(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate (PubChem CID 25231925) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate
PubChem CID25231925
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name[(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/C[C@@H](O)C[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-11(16-13(18)22-15(2,3)4)10-12(17)8-6-7-9-21-14(19)20-5/h6-7,11-12,17H,8-10H2,1-5H3,(H,16,18)/b7-6+/t11-,12-/m1/s1
InChIKeyVHFQJQVJMUMFMO-BYAJROORSA-N
XLogP2.38
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-[(2R,4S)-4-fluoro-5-hydroxypentan-2-yl]carbamate
CID 172915809
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202
methyl 2-(dimethylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 175539405
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
CID 177407603
tert-butyl N-[(2S)-1-(2-aminoethoxy)propan-2-yl]carbamate
CID 155098755
2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-tert-butylcarbamate
CID 175605788
methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 10592678
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952

Frequently Asked Questions

What is the IUPAC name of [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate?
The IUPAC name of [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate (CID 25231925) is [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate.
What is the SMILES notation for [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate?
The canonical SMILES for [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate is COC(=O)OC/C=C/C[C@@H](O)C[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate?
The InChIKey is VHFQJQVJMUMFMO-BYAJROORSA-N. The full InChI is InChI=1S/C15H27NO6/c1-11(16-13(18)22-15(2,3)4)10-12(17)8-6-7-9-21-14(19)20-5/h6-7,11-12,17H,8-10H2,1-5H3,(H,16,18)/b7-6+/t11-,12-/m1/s1.
What are the key properties of [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate?
[(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate has a molecular weight of 317.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5R,7R)-5-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enyl] methyl carbonate is sourced from PubChem (CID 25231925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).