methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C15H22O4 — CID 11780451

IUPACmethyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C=C[C@@H]1CCC[C@]2(CCC[C@@H](CC(=O)OC)O2)O1
InChIInChI=1S/C15H22O4/c1-3-6-12-7-4-9-15(18-12)10-5-8-13(19-15)11-14(16)17-2/h6,12-13H,1,4-5,7-11H2,2H3/t12-,13+,15+/m1/s1
InChIKeyYOEZJLIKBVMZOV-IPYPFGDCSA-N
MW266.34 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11780451) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11780451
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=C=C[C@@H]1CCC[C@]2(CCC[C@@H](CC(=O)OC)O2)O1
InChIInChI=1S/C15H22O4/c1-3-6-12-7-4-9-15(18-12)10-5-8-13(19-15)11-14(16)17-2/h6,12-13H,1,4-5,7-11H2,2H3/t12-,13+,15+/m1/s1
InChIKeyYOEZJLIKBVMZOV-IPYPFGDCSA-N
XLogP2.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11780451) is methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=C=C[C@@H]1CCC[C@]2(CCC[C@@H](CC(=O)OC)O2)O1.
What is the InChIKey of methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is YOEZJLIKBVMZOV-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-6-12-7-4-9-15(18-12)10-5-8-13(19-15)11-14(16)17-2/h6,12-13H,1,4-5,7-11H2,2H3/t12-,13+,15+/m1/s1.
What are the key properties of methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 266.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6S,8S)-2-propa-1,2-dienyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11780451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).