tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate

C16H26O6 — CID 167276702

IUPACtert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OC(C)(C)C)OC1OC2O[C@@H]2CC1O
InChIInChI=1S/C16H26O6/c1-10(7-5-6-8-13(18)22-16(2,3)4)19-14-11(17)9-12-15(20-12)21-14/h6,8,10-12,14-15,17H,5,7,9H2,1-4H3/b8-6+/t10-,11?,12-,14?,15?/m1/s1
InChIKeyBSADRVSYSXPOOO-STSODLIZSA-N
MW314.38 g/mol
LogP1.90
Rot. Bonds6

About tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate

tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate (PubChem CID 167276702) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate
PubChem CID167276702
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nametert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OC(C)(C)C)OC1OC2O[C@@H]2CC1O
InChIInChI=1S/C16H26O6/c1-10(7-5-6-8-13(18)22-16(2,3)4)19-14-11(17)9-12-15(20-12)21-14/h6,8,10-12,14-15,17H,5,7,9H2,1-4H3/b8-6+/t10-,11?,12-,14?,15?/m1/s1
InChIKeyBSADRVSYSXPOOO-STSODLIZSA-N
XLogP1.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate?
The IUPAC name of tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate (CID 167276702) is tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate.
What is the SMILES notation for tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate?
The canonical SMILES for tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate is C[C@H](CC/C=C/C(=O)OC(C)(C)C)OC1OC2O[C@@H]2CC1O.
What is the InChIKey of tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate?
The InChIKey is BSADRVSYSXPOOO-STSODLIZSA-N. The full InChI is InChI=1S/C16H26O6/c1-10(7-5-6-8-13(18)22-16(2,3)4)19-14-11(17)9-12-15(20-12)21-14/h6,8,10-12,14-15,17H,5,7,9H2,1-4H3/b8-6+/t10-,11?,12-,14?,15?/m1/s1.
What are the key properties of tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate?
tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate is sourced from PubChem (CID 167276702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).