methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate

C16H30O5 — CID 56834894

IUPACmethyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate
SMILESCCCCC1(CCCC)C[C@H](C(=O)OC)[C@@](C)(OC)OO1
InChIInChI=1S/C16H30O5/c1-6-8-10-16(11-9-7-2)12-13(14(17)18-4)15(3,19-5)20-21-16/h13H,6-12H2,1-5H3/t13-,15+/m1/s1
InChIKeyDDUNIFXXKUGGLJ-HIFRSBDPSA-N
MW302.41 g/mol
LogP3.61
Rot. Bonds8

About methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate

methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate (PubChem CID 56834894) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate
PubChem CID56834894
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Namemethyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate
SMILESCCCCC1(CCCC)C[C@H](C(=O)OC)[C@@](C)(OC)OO1
InChIInChI=1S/C16H30O5/c1-6-8-10-16(11-9-7-2)12-13(14(17)18-4)15(3,19-5)20-21-16/h13H,6-12H2,1-5H3/t13-,15+/m1/s1
InChIKeyDDUNIFXXKUGGLJ-HIFRSBDPSA-N
XLogP3.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate?
The IUPAC name of methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate (CID 56834894) is methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate.
What is the SMILES notation for methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate?
The canonical SMILES for methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate is CCCCC1(CCCC)C[C@H](C(=O)OC)[C@@](C)(OC)OO1.
What is the InChIKey of methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate?
The InChIKey is DDUNIFXXKUGGLJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H30O5/c1-6-8-10-16(11-9-7-2)12-13(14(17)18-4)15(3,19-5)20-21-16/h13H,6-12H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate?
methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyldioxane-4-carboxylate is sourced from PubChem (CID 56834894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).