methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate

C11H18O4 — CID 11229633

IUPACmethyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate
SMILESCOC(=O)CCC[C@@]12CCC[C@@H](CO1)O2
InChIInChI=1S/C11H18O4/c1-13-10(12)5-3-7-11-6-2-4-9(15-11)8-14-11/h9H,2-8H2,1H3/t9-,11-/m0/s1
InChIKeyQVAKPQXJLVLYHU-ONGXEEELSA-N
MW214.26 g/mol
LogP1.63
Rot. Bonds4

About methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate

methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate (PubChem CID 11229633) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate
PubChem CID11229633
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate
SMILESCOC(=O)CCC[C@@]12CCC[C@@H](CO1)O2
InChIInChI=1S/C11H18O4/c1-13-10(12)5-3-7-11-6-2-4-9(15-11)8-14-11/h9H,2-8H2,1H3/t9-,11-/m0/s1
InChIKeyQVAKPQXJLVLYHU-ONGXEEELSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate?
The IUPAC name of methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate (CID 11229633) is methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate.
What is the SMILES notation for methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate?
The canonical SMILES for methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate is COC(=O)CCC[C@@]12CCC[C@@H](CO1)O2.
What is the InChIKey of methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate?
The InChIKey is QVAKPQXJLVLYHU-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O4/c1-13-10(12)5-3-7-11-6-2-4-9(15-11)8-14-11/h9H,2-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate?
methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate has a molecular weight of 214.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,5S)-6,8-dioxabicyclo[3.2.1]octan-5-yl]butanoate is sourced from PubChem (CID 11229633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).