ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate

C17H26O8 — CID 10832226

IUPACethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate
SMILESCCOC(=O)CC1O[C@H]2[C@H]3OC(C)(C)OC[C@H]3O[C@H]2C=C1OCOC
InChIInChI=1S/C17H26O8/c1-5-20-14(18)7-11-10(21-9-19-4)6-12-15(24-11)16-13(23-12)8-22-17(2,3)25-16/h6,11-13,15-16H,5,7-9H2,1-4H3/t11?,12-,13+,15+,16-/m0/s1
InChIKeyONCAQMZOHSGABD-DMOAEUIVSA-N
MW358.39 g/mol
LogP1.13
Rot. Bonds6

About ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate

ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate (PubChem CID 10832226) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate
PubChem CID10832226
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Nameethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate
SMILESCCOC(=O)CC1O[C@H]2[C@H]3OC(C)(C)OC[C@H]3O[C@H]2C=C1OCOC
InChIInChI=1S/C17H26O8/c1-5-20-14(18)7-11-10(21-9-19-4)6-12-15(24-11)16-13(23-12)8-22-17(2,3)25-16/h6,11-13,15-16H,5,7-9H2,1-4H3/t11?,12-,13+,15+,16-/m0/s1
InChIKeyONCAQMZOHSGABD-DMOAEUIVSA-N
XLogP1.13
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate with MolForge

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Related Compounds

ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate
CID 10594551
ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 15415584
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate
CID 100993310
(2R)-N,N-diethyl-2-hydroxy-2-[(1R,2S,6R,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
CID 10595513
(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 124796254
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate
CID 118047583
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate (CID 10832226) is ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate is CCOC(=O)CC1O[C@H]2[C@H]3OC(C)(C)OC[C@H]3O[C@H]2C=C1OCOC.
What is the InChIKey of ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate?
The InChIKey is ONCAQMZOHSGABD-DMOAEUIVSA-N. The full InChI is InChI=1S/C17H26O8/c1-5-20-14(18)7-11-10(21-9-19-4)6-12-15(24-11)16-13(23-12)8-22-17(2,3)25-16/h6,11-13,15-16H,5,7-9H2,1-4H3/t11?,12-,13+,15+,16-/m0/s1.
What are the key properties of ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate?
ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate has a molecular weight of 358.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate is sourced from PubChem (CID 10832226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).