ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate

C24H40O10 — CID 10576957

IUPACethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@]12C[C@@H](COC(=O)C(C)(C)C)O[C@H](OC)[C@@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C24H40O10/c1-11-29-17(25)15-24(34-23(8,9)33-15)12-14(13-30-19(26)21(2,3)4)31-18(28-10)16(24)32-20(27)22(5,6)7/h14-16,18H,11-13H2,1-10H3/t14-,15-,16-,18-,24+/m0/s1
InChIKeyMWXXWLQHQUNUGT-XLNLKQKTSA-N
MW488.57 g/mol
LogP2.75
Rot. Bonds6

About ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate

ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate (PubChem CID 10576957) has the molecular formula C24H40O10 and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate
PubChem CID10576957
Molecular FormulaC24H40O10
Molecular Weight488.57 g/mol
Exact Mass488.26
IUPAC Nameethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@]12C[C@@H](COC(=O)C(C)(C)C)O[C@H](OC)[C@@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C24H40O10/c1-11-29-17(25)15-24(34-23(8,9)33-15)12-14(13-30-19(26)21(2,3)4)31-18(28-10)16(24)32-20(27)22(5,6)7/h14-16,18H,11-13H2,1-10H3/t14-,15-,16-,18-,24+/m0/s1
InChIKeyMWXXWLQHQUNUGT-XLNLKQKTSA-N
XLogP2.75
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate (CID 10576957) is ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@]12C[C@@H](COC(=O)C(C)(C)C)O[C@H](OC)[C@@H]2OC(=O)C(C)(C)C.
What is the InChIKey of ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate?
The InChIKey is MWXXWLQHQUNUGT-XLNLKQKTSA-N. The full InChI is InChI=1S/C24H40O10/c1-11-29-17(25)15-24(34-23(8,9)33-15)12-14(13-30-19(26)21(2,3)4)31-18(28-10)16(24)32-20(27)22(5,6)7/h14-16,18H,11-13H2,1-10H3/t14-,15-,16-,18-,24+/m0/s1.
What are the key properties of ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate?
ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 10576957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).