ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

C15H24O7 — CID 11120649

IUPACethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@]12O[C@H](C=O)[C@@H](OC)C[C@H]2C
InChIInChI=1S/C15H24O7/c1-6-19-13(17)12-15(22-14(3,4)21-12)9(2)7-10(18-5)11(8-16)20-15/h8-12H,6-7H2,1-5H3/t9-,10+,11-,12+,15+/m1/s1
InChIKeyJWVNIVCLCLXIJR-TVEHIPJCSA-N
MW316.35 g/mol
LogP1.04
Rot. Bonds4

About ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (PubChem CID 11120649) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
PubChem CID11120649
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Nameethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@]12O[C@H](C=O)[C@@H](OC)C[C@H]2C
InChIInChI=1S/C15H24O7/c1-6-19-13(17)12-15(22-14(3,4)21-12)9(2)7-10(18-5)11(8-16)20-15/h8-12H,6-7H2,1-5H3/t9-,10+,11-,12+,15+/m1/s1
InChIKeyJWVNIVCLCLXIJR-TVEHIPJCSA-N
XLogP1.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (CID 11120649) is ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@]12O[C@H](C=O)[C@@H](OC)C[C@H]2C.
What is the InChIKey of ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The InChIKey is JWVNIVCLCLXIJR-TVEHIPJCSA-N. The full InChI is InChI=1S/C15H24O7/c1-6-19-13(17)12-15(22-14(3,4)21-12)9(2)7-10(18-5)11(8-16)20-15/h8-12H,6-7H2,1-5H3/t9-,10+,11-,12+,15+/m1/s1.
What are the key properties of ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 11120649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).