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

C20H32O8 — CID 146240182

IUPACethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C20H32O8/c1-2-24-15(23)10-12-6-7-14-17(25-12)19-18(16(26-14)13(22)11-21)27-20(28-19)8-4-3-5-9-20/h12-14,16-19,21-22H,2-11H2,1H3/t12-,13-,14+,16+,17+,18-,19+/m1/s1
InChIKeyZJUHXWQDWMWQIB-UETVFZEGSA-N
MW400.47 g/mol
LogP1.05
Rot. Bonds5

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

ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (PubChem CID 146240182) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
PubChem CID146240182
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Nameethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C20H32O8/c1-2-24-15(23)10-12-6-7-14-17(25-12)19-18(16(26-14)13(22)11-21)27-20(28-19)8-4-3-5-9-20/h12-14,16-19,21-22H,2-11H2,1H3/t12-,13-,14+,16+,17+,18-,19+/m1/s1
InChIKeyZJUHXWQDWMWQIB-UETVFZEGSA-N
XLogP1.05
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (CID 146240182) is ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is CCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]([C@H](O)CO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1.
What is the InChIKey of ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The InChIKey is ZJUHXWQDWMWQIB-UETVFZEGSA-N. The full InChI is InChI=1S/C20H32O8/c1-2-24-15(23)10-12-6-7-14-17(25-12)19-18(16(26-14)13(22)11-21)27-20(28-19)8-4-3-5-9-20/h12-14,16-19,21-22H,2-11H2,1H3/t12-,13-,14+,16+,17+,18-,19+/m1/s1.
What are the key properties of ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate has a molecular weight of 400.47 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1R)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is sourced from PubChem (CID 146240182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).