methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate

C51H90O17 — CID 167670248

IUPACmethyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate
SMILESCCCCO[C@@H]1[C@H](C)OC2(CC2C(=O)OC)[C@H]1OCCCC.CCCCO[C@H]1[C@@H](OC)OC2(CC2C(=O)OC)[C@@H]1OCCCC.CCCCO[C@H]1[C@@H](OC)OC2(CC2C(=O)OC)[C@H]1OCCCC
InChIInChI=1S/2C17H30O6.C17H30O5/c2*1-5-7-9-21-13-14(22-10-8-6-2)17(23-16(13)20-4)11-12(17)15(18)19-3;1-5-7-9-20-14-12(3)22-17(11-13(17)16(18)19-4)15(14)21-10-8-6-2/h2*12-14,16H,5-11H2,1-4H3;12-15H,5-11H2,1-4H3/t12?,13-,14+,16+,17?;12?,13-,14-,16+,17?;12-,13?,14+,15-,17?/m110/s1
InChIKeyTZNBTJLPPJIUJG-ZRRIZTQFSA-N
MW975.26 g/mol
LogP7.29
Rot. Bonds29

About methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate

methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate (PubChem CID 167670248) has the molecular formula C51H90O17 and a molecular weight of 975.26 g/mol. Its IUPAC name is methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate
PubChem CID167670248
Molecular FormulaC51H90O17
Molecular Weight975.26 g/mol
Exact Mass974.62
IUPAC Namemethyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate
SMILESCCCCO[C@@H]1[C@H](C)OC2(CC2C(=O)OC)[C@H]1OCCCC.CCCCO[C@H]1[C@@H](OC)OC2(CC2C(=O)OC)[C@@H]1OCCCC.CCCCO[C@H]1[C@@H](OC)OC2(CC2C(=O)OC)[C@H]1OCCCC
InChIInChI=1S/2C17H30O6.C17H30O5/c2*1-5-7-9-21-13-14(22-10-8-6-2)17(23-16(13)20-4)11-12(17)15(18)19-3;1-5-7-9-20-14-12(3)22-17(11-13(17)16(18)19-4)15(14)21-10-8-6-2/h2*12-14,16H,5-11H2,1-4H3;12-15H,5-11H2,1-4H3/t12?,13-,14+,16+,17?;12?,13-,14-,16+,17?;12-,13?,14+,15-,17?/m110/s1
InChIKeyTZNBTJLPPJIUJG-ZRRIZTQFSA-N
XLogP7.29
TPSA180.43 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.26
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate (CID 167670248) is methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate is CCCCO[C@@H]1[C@H](C)OC2(CC2C(=O)OC)[C@H]1OCCCC.CCCCO[C@H]1[C@@H](OC)OC2(CC2C(=O)OC)[C@@H]1OCCCC.CCCCO[C@H]1[C@@H](OC)OC2(CC2C(=O)OC)[C@H]1OCCCC.
What is the InChIKey of methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate?
The InChIKey is TZNBTJLPPJIUJG-ZRRIZTQFSA-N. The full InChI is InChI=1S/2C17H30O6.C17H30O5/c2*1-5-7-9-21-13-14(22-10-8-6-2)17(23-16(13)20-4)11-12(17)15(18)19-3;1-5-7-9-20-14-12(3)22-17(11-13(17)16(18)19-4)15(14)21-10-8-6-2/h2*12-14,16H,5-11H2,1-4H3;12-15H,5-11H2,1-4H3/t12?,13-,14+,16+,17?;12?,13-,14-,16+,17?;12-,13?,14+,15-,17?/m110/s1.
What are the key properties of methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate?
methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate has a molecular weight of 975.26 g/mol, XLogP of 7.29, 29 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,7S)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7R)-6,7-dibutoxy-5-methoxy-4-oxaspiro[2.4]heptane-2-carboxylate;methyl (5S,6R,7S)-6,7-dibutoxy-5-methyl-4-oxaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 167670248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).