tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate

C18H30O7 — CID 118458861

IUPACtert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1/C=C\C(OC(=O)OC(C)(C)C)CC(O)CC1
InChIInChI=1S/C18H30O7/c1-17(2,3)24-15(20)22-13-8-7-12(19)11-14(10-9-13)23-16(21)25-18(4,5)6/h9-10,12-14,19H,7-8,11H2,1-6H3/b10-9-
InChIKeyALJPECYHCNOUSV-KTKRTIGZSA-N
MW358.43 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate

tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate (PubChem CID 118458861) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate
PubChem CID118458861
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Nametert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1/C=C\C(OC(=O)OC(C)(C)C)CC(O)CC1
InChIInChI=1S/C18H30O7/c1-17(2,3)24-15(20)22-13-8-7-12(19)11-14(10-9-13)23-16(21)25-18(4,5)6/h9-10,12-14,19H,7-8,11H2,1-6H3/b10-9-
InChIKeyALJPECYHCNOUSV-KTKRTIGZSA-N
XLogP3.73
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate?
The IUPAC name of tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate (CID 118458861) is tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate?
The canonical SMILES for tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate is CC(C)(C)OC(=O)OC1/C=C\C(OC(=O)OC(C)(C)C)CC(O)CC1.
What is the InChIKey of tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate?
The InChIKey is ALJPECYHCNOUSV-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H30O7/c1-17(2,3)24-15(20)22-13-8-7-12(19)11-14(10-9-13)23-16(21)25-18(4,5)6/h9-10,12-14,19H,7-8,11H2,1-6H3/b10-9-.
What are the key properties of tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate?
tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate has a molecular weight of 358.43 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl] carbonate is sourced from PubChem (CID 118458861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).