tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate

C13H22O5 — CID 118458854

IUPACtert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1/C=C\C(O)CCC(O)C1
InChIInChI=1S/C13H22O5/c1-13(2,3)18-12(16)17-11-7-6-9(14)4-5-10(15)8-11/h6-7,9-11,14-15H,4-5,8H2,1-3H3/b7-6-
InChIKeyNRWSOWZAJHWKJA-SREVYHEPSA-N
MW258.31 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate

tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate (PubChem CID 118458854) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate
PubChem CID118458854
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nametert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1/C=C\C(O)CCC(O)C1
InChIInChI=1S/C13H22O5/c1-13(2,3)18-12(16)17-11-7-6-9(14)4-5-10(15)8-11/h6-7,9-11,14-15H,4-5,8H2,1-3H3/b7-6-
InChIKeyNRWSOWZAJHWKJA-SREVYHEPSA-N
XLogP1.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate?
The IUPAC name of tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate (CID 118458854) is tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate?
The canonical SMILES for tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate is CC(C)(C)OC(=O)OC1/C=C\C(O)CCC(O)C1.
What is the InChIKey of tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate?
The InChIKey is NRWSOWZAJHWKJA-SREVYHEPSA-N. The full InChI is InChI=1S/C13H22O5/c1-13(2,3)18-12(16)17-11-7-6-9(14)4-5-10(15)8-11/h6-7,9-11,14-15H,4-5,8H2,1-3H3/b7-6-.
What are the key properties of tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate?
tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate has a molecular weight of 258.31 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2E)-4,7-dihydroxycyclooct-2-en-1-yl] carbonate is sourced from PubChem (CID 118458854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).