ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate

C14H22O6 — CID 70353326

IUPACethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OC3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21
InChIInChI=1S/C14H22O6/c1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4/h7-12H,5-6H2,1-4H3/t7?,8-,9-,10+,11-,12+/m0/s1
InChIKeyFBZXPXGMXHZTFV-JZQCALQHSA-N
MW286.32 g/mol
LogP0.73
Rot. Bonds3

About ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate

ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 70353326) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID70353326
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OC3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21
InChIInChI=1S/C14H22O6/c1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4/h7-12H,5-6H2,1-4H3/t7?,8-,9-,10+,11-,12+/m0/s1
InChIKeyFBZXPXGMXHZTFV-JZQCALQHSA-N
XLogP0.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of 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) is ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2OC3COC(C)(C)O[C@H]3[C@H](OC)[C@H]21.
What is the InChIKey of ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is FBZXPXGMXHZTFV-JZQCALQHSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4/h7-12H,5-6H2,1-4H3/t7?,8-,9-,10+,11-,12+/m0/s1.
What are the key properties of ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 70353326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).