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

C19H30O8 — CID 134990431

IUPACmethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[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@@H](O)CO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C19H30O8/c1-23-14(22)9-11-5-6-13-16(24-11)18-17(15(25-13)12(21)10-20)26-19(27-18)7-3-2-4-8-19/h11-13,15-18,20-21H,2-10H2,1H3/t11-,12+,13+,15+,16+,17-,18+/m1/s1
InChIKeyQGTVVIFITONCPC-PYDWQZCMSA-N
MW386.44 g/mol
LogP0.66
Rot. Bonds4

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

methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (PubChem CID 134990431) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
PubChem CID134990431
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[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@@H](O)CO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C19H30O8/c1-23-14(22)9-11-5-6-13-16(24-11)18-17(15(25-13)12(21)10-20)26-19(27-18)7-3-2-4-8-19/h11-13,15-18,20-21H,2-10H2,1H3/t11-,12+,13+,15+,16+,17-,18+/m1/s1
InChIKeyQGTVVIFITONCPC-PYDWQZCMSA-N
XLogP0.66
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-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 methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-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 methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (CID 134990431) is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-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 methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-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 methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[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@@H](O)CO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1.
What is the InChIKey of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The InChIKey is QGTVVIFITONCPC-PYDWQZCMSA-N. The full InChI is InChI=1S/C19H30O8/c1-23-14(22)9-11-5-6-13-16(24-11)18-17(15(25-13)12(21)10-20)26-19(27-18)7-3-2-4-8-19/h11-13,15-18,20-21H,2-10H2,1H3/t11-,12+,13+,15+,16+,17-,18+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-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 386.44 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-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 134990431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).