ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate

C16H26O6 — CID 11067004

IUPACethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2O[C@H](OCC)[C@@H]1[C@@H]1C[C@@H](OCC)O[C@@H]12
InChIInChI=1S/C16H26O6/c1-4-18-11(17)7-9-13-10-8-12(19-5-2)21-14(10)15(9)22-16(13)20-6-3/h9-10,12-16H,4-8H2,1-3H3/t9-,10+,12+,13+,14+,15-,16+/m1/s1
InChIKeyUXEIZWWIUHDIAL-MWXZLNEISA-N
MW314.38 g/mol
LogP1.71
Rot. Bonds7

About ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate

ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate (PubChem CID 11067004) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate
PubChem CID11067004
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nameethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2O[C@H](OCC)[C@@H]1[C@@H]1C[C@@H](OCC)O[C@@H]12
InChIInChI=1S/C16H26O6/c1-4-18-11(17)7-9-13-10-8-12(19-5-2)21-14(10)15(9)22-16(13)20-6-3/h9-10,12-16H,4-8H2,1-3H3/t9-,10+,12+,13+,14+,15-,16+/m1/s1
InChIKeyUXEIZWWIUHDIAL-MWXZLNEISA-N
XLogP1.71
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate with MolForge

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Related Compounds

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CID 101098709
(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162921960
[(1R,1'R,3'S,4S,5S,5'S,6'S,7'S,8'S,9'S)-5',6',7',8'-tetramethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,4'-2-oxatricyclo[4.2.1.03,7]nonane]-9'-yl] acetate
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CID 56595625
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 53881471
[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate
CID 135010833
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CID 14674520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate (CID 11067004) is ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate is CCOC(=O)C[C@H]1[C@H]2O[C@H](OCC)[C@@H]1[C@@H]1C[C@@H](OCC)O[C@@H]12.
What is the InChIKey of ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate?
The InChIKey is UXEIZWWIUHDIAL-MWXZLNEISA-N. The full InChI is InChI=1S/C16H26O6/c1-4-18-11(17)7-9-13-10-8-12(19-5-2)21-14(10)15(9)22-16(13)20-6-3/h9-10,12-16H,4-8H2,1-3H3/t9-,10+,12+,13+,14+,15-,16+/m1/s1.
What are the key properties of ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate?
ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate has a molecular weight of 314.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,4S,6S,7R,8S,10R)-4,8-diethoxy-3,9-dioxatricyclo[5.2.1.02,6]decan-10-yl]acetate is sourced from PubChem (CID 11067004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).