tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate

C17H30O6 — CID 118547638

IUPACtert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CC(O)C(O)C1
InChIInChI=1S/C17H30O6/c1-16(2,3)22-12-8-7-11(9-13(18)14(19)10-12)21-15(20)23-17(4,5)6/h7-8,11-14,18-19H,9-10H2,1-6H3/b8-7-
InChIKeyALLGOKACSFSLKT-FPLPWBNLSA-N
MW330.42 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate

tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate (PubChem CID 118547638) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
PubChem CID118547638
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Nametert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CC(O)C(O)C1
InChIInChI=1S/C17H30O6/c1-16(2,3)22-12-8-7-11(9-13(18)14(19)10-12)21-15(20)23-17(4,5)6/h7-8,11-14,18-19H,9-10H2,1-6H3/b8-7-
InChIKeyALLGOKACSFSLKT-FPLPWBNLSA-N
XLogP2.56
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate?
The IUPAC name of tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate (CID 118547638) is tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate?
The canonical SMILES for tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate is CC(C)(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CC(O)C(O)C1.
What is the InChIKey of tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate?
The InChIKey is ALLGOKACSFSLKT-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H30O6/c1-16(2,3)22-12-8-7-11(9-13(18)14(19)10-12)21-15(20)23-17(4,5)6/h7-8,11-14,18-19H,9-10H2,1-6H3/b8-7-.
What are the key properties of tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate?
tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate has a molecular weight of 330.42 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2E)-6,7-dihydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate is sourced from PubChem (CID 118547638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).