[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate

C15H24O4 — CID 23256437

IUPAC[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@@H]2CC[C@H]1[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H24O4/c1-4-5-12(16)17-11-8-9-6-7-10(11)14-13(9)18-15(2,3)19-14/h9-11,13-14H,4-8H2,1-3H3/t9-,10+,11-,13-,14+/m0/s1
InChIKeyLMEYDAMPFRVMAQ-GGFUIZRSSA-N
MW268.35 g/mol
LogP2.65
Rot. Bonds3

About [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate

[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate (PubChem CID 23256437) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate
PubChem CID23256437
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@@H]2CC[C@H]1[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H24O4/c1-4-5-12(16)17-11-8-9-6-7-10(11)14-13(9)18-15(2,3)19-14/h9-11,13-14H,4-8H2,1-3H3/t9-,10+,11-,13-,14+/m0/s1
InChIKeyLMEYDAMPFRVMAQ-GGFUIZRSSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate?
The IUPAC name of [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate (CID 23256437) is [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate.
What is the SMILES notation for [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate?
The canonical SMILES for [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate is CCCC(=O)O[C@H]1C[C@@H]2CC[C@H]1[C@H]1OC(C)(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate?
The InChIKey is LMEYDAMPFRVMAQ-GGFUIZRSSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-5-12(16)17-11-8-9-6-7-10(11)14-13(9)18-15(2,3)19-14/h9-11,13-14H,4-8H2,1-3H3/t9-,10+,11-,13-,14+/m0/s1.
What are the key properties of [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate?
[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate has a molecular weight of 268.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate is sourced from PubChem (CID 23256437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).