methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

C18H26O7 — CID 11002715

IUPACmethyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H](C=O)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C18H26O7/c1-21-14(20)9-11-5-6-12-15(22-11)17-16(13(10-19)23-12)24-18(25-17)7-3-2-4-8-18/h10-13,15-17H,2-9H2,1H3/t11-,12+,13+,15+,16-,17+/m1/s1
InChIKeyUAKLIGSHYUUYGI-IJVGXZNQSA-N
MW354.40 g/mol
LogP1.51
Rot. Bonds3

About methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (PubChem CID 11002715) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
PubChem CID11002715
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namemethyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H](C=O)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C18H26O7/c1-21-14(20)9-11-5-6-12-15(22-11)17-16(13(10-19)23-12)24-18(25-17)7-3-2-4-8-18/h10-13,15-17H,2-9H2,1H3/t11-,12+,13+,15+,16-,17+/m1/s1
InChIKeyUAKLIGSHYUUYGI-IJVGXZNQSA-N
XLogP1.51
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-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-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (CID 11002715) is methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@@H](C=O)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1.
What is the InChIKey of methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The InChIKey is UAKLIGSHYUUYGI-IJVGXZNQSA-N. The full InChI is InChI=1S/C18H26O7/c1-21-14(20)9-11-5-6-12-15(22-11)17-16(13(10-19)23-12)24-18(25-17)7-3-2-4-8-18/h10-13,15-17H,2-9H2,1H3/t11-,12+,13+,15+,16-,17+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate has a molecular weight of 354.40 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6S,7R,9S,12R)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is sourced from PubChem (CID 11002715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).