ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate

C12H18O5 — CID 126455474

IUPACethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate
SMILESCCOC(=O)C[C@@]12O[C@@H]1C[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O5/c1-4-14-9(13)6-12-8(16-12)5-7-10(12)17-11(2,3)15-7/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-,12-/m1/s1
InChIKeyYERYYLHWWCHIRT-FWSPBBIJSA-N
MW242.27 g/mol
LogP1.00
Rot. Bonds3

About ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate

ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate (PubChem CID 126455474) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate
PubChem CID126455474
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate
SMILESCCOC(=O)C[C@@]12O[C@@H]1C[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O5/c1-4-14-9(13)6-12-8(16-12)5-7-10(12)17-11(2,3)15-7/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-,12-/m1/s1
InChIKeyYERYYLHWWCHIRT-FWSPBBIJSA-N
XLogP1.00
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate (CID 126455474) is ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate is CCOC(=O)C[C@@]12O[C@@H]1C[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate?
The InChIKey is YERYYLHWWCHIRT-FWSPBBIJSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-14-9(13)6-12-8(16-12)5-7-10(12)17-11(2,3)15-7/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-,12-/m1/s1.
What are the key properties of ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate?
ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate has a molecular weight of 242.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,4R,6R)-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl]acetate is sourced from PubChem (CID 126455474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).