methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate

C20H32O6 — CID 71003157

IUPACmethyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate
SMILESCC[C@@]12C[C@H]3OC4(CCCCC4)O[C@H]3CO[C@H]1CCC(CC(=O)OC)O2
InChIInChI=1S/C20H32O6/c1-3-19-12-15-16(26-20(25-15)9-5-4-6-10-20)13-23-17(19)8-7-14(24-19)11-18(21)22-2/h14-17H,3-13H2,1-2H3/t14?,15-,16+,17+,19-/m1/s1
InChIKeySAFKURXDONXUIT-JFPBGICNSA-N
MW368.47 g/mol
LogP3.11
Rot. Bonds3

About methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate

methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate (PubChem CID 71003157) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate
PubChem CID71003157
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Namemethyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate
SMILESCC[C@@]12C[C@H]3OC4(CCCCC4)O[C@H]3CO[C@H]1CCC(CC(=O)OC)O2
InChIInChI=1S/C20H32O6/c1-3-19-12-15-16(26-20(25-15)9-5-4-6-10-20)13-23-17(19)8-7-14(24-19)11-18(21)22-2/h14-17H,3-13H2,1-2H3/t14?,15-,16+,17+,19-/m1/s1
InChIKeySAFKURXDONXUIT-JFPBGICNSA-N
XLogP3.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-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-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate?
The IUPAC name of methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate (CID 71003157) is methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate is CC[C@@]12C[C@H]3OC4(CCCCC4)O[C@H]3CO[C@H]1CCC(CC(=O)OC)O2.
What is the InChIKey of methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate?
The InChIKey is SAFKURXDONXUIT-JFPBGICNSA-N. The full InChI is InChI=1S/C20H32O6/c1-3-19-12-15-16(26-20(25-15)9-5-4-6-10-20)13-23-17(19)8-7-14(24-19)11-18(21)22-2/h14-17H,3-13H2,1-2H3/t14?,15-,16+,17+,19-/m1/s1.
What are the key properties of methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate?
methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate has a molecular weight of 368.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R,7S,10S)-1-ethylspiro[4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecane-5,1'-cyclohexane]-13-yl]acetate is sourced from PubChem (CID 71003157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).