ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate

C15H22O5 — CID 138984491

IUPACethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@]23CC(=O)O[C@H]2CC(C)(C)[C@H]13
InChIInChI=1S/C15H22O5/c1-4-18-11(16)5-9-13-14(2,3)6-10-15(13,8-19-9)7-12(17)20-10/h9-10,13H,4-8H2,1-3H3/t9-,10-,13-,15+/m0/s1
InChIKeyYOBISQMYGJBCDU-WIHQQPEOSA-N
MW282.34 g/mol
LogP1.69
Rot. Bonds3

About ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate

ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate (PubChem CID 138984491) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
PubChem CID138984491
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@]23CC(=O)O[C@H]2CC(C)(C)[C@H]13
InChIInChI=1S/C15H22O5/c1-4-18-11(16)5-9-13-14(2,3)6-10-15(13,8-19-9)7-12(17)20-10/h9-10,13H,4-8H2,1-3H3/t9-,10-,13-,15+/m0/s1
InChIKeyYOBISQMYGJBCDU-WIHQQPEOSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate (CID 138984491) is ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate is CCOC(=O)C[C@@H]1OC[C@]23CC(=O)O[C@H]2CC(C)(C)[C@H]13.
What is the InChIKey of ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The InChIKey is YOBISQMYGJBCDU-WIHQQPEOSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-18-11(16)5-9-13-14(2,3)6-10-15(13,8-19-9)7-12(17)20-10/h9-10,13H,4-8H2,1-3H3/t9-,10-,13-,15+/m0/s1.
What are the key properties of ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate has a molecular weight of 282.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,4S,5S,8S)-6,6-dimethyl-10-oxo-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate is sourced from PubChem (CID 138984491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).