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

C19H32O6 — CID 153277957

IUPACtert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1/C=C\C(OC(=O)OC(C)(C)C)CC(O)CC1
InChIInChI=1S/C19H32O6/c1-18(2,3)24-16(21)11-13-7-9-14(20)12-15(10-8-13)23-17(22)25-19(4,5)6/h8,10,13-15,20H,7,9,11-12H2,1-6H3/b10-8-
InChIKeyGRVWCDMBCXXUJI-NTMALXAHSA-N
MW356.46 g/mol
LogP3.76
Rot. Bonds3

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

tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate (PubChem CID 153277957) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate
PubChem CID153277957
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Nametert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1/C=C\C(OC(=O)OC(C)(C)C)CC(O)CC1
InChIInChI=1S/C19H32O6/c1-18(2,3)24-16(21)11-13-7-9-14(20)12-15(10-8-13)23-17(22)25-19(4,5)6/h8,10,13-15,20H,7,9,11-12H2,1-6H3/b10-8-
InChIKeyGRVWCDMBCXXUJI-NTMALXAHSA-N
XLogP3.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate with MolForge

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Related Compounds

tert-butyl [(2E)-4-hydroxycyclooct-2-en-1-yl] carbonate
CID 118458845
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
[(2E)-4,7-dihydroxycyclooct-2-en-1-yl] methyl carbonate
CID 90182652
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
methyl (1R,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopent-2-ene-1-carboxylate
CID 160681857
[(2E)-4-carbamoyloxy-6-hydroxycyclooct-2-en-1-yl] carbamate
CID 144632180
ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
CID 126530948
tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
CID 150057863
tert-butyl 2-[(1R)-3-hydroxycyclopentyl]oxyacetate
CID 143503788
tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate
CID 100933893
[(1S,4R)-4-ethoxycarbonyloxycyclopent-2-en-1-yl] ethyl carbonate
CID 10514412
[(2E)-6,7-dihydroxy-4-methoxycarbonyloxycyclooct-2-en-1-yl] methyl carbonate
CID 90184256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate (CID 153277957) is tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate is CC(C)(C)OC(=O)CC1/C=C\C(OC(=O)OC(C)(C)C)CC(O)CC1.
What is the InChIKey of tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate?
The InChIKey is GRVWCDMBCXXUJI-NTMALXAHSA-N. The full InChI is InChI=1S/C19H32O6/c1-18(2,3)24-16(21)11-13-7-9-14(20)12-15(10-8-13)23-17(22)25-19(4,5)6/h8,10,13-15,20H,7,9,11-12H2,1-6H3/b10-8-.
What are the key properties of tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate?
tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate has a molecular weight of 356.46 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate is sourced from PubChem (CID 153277957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).