methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate

C15H28O4 — CID 11054818

IUPACmethyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate
SMILESCOC(=O)CC[C@H](C)O[C@H]1CCC[C@H](C(C)(C)C)O1
InChIInChI=1S/C15H28O4/c1-11(9-10-13(16)17-5)18-14-8-6-7-12(19-14)15(2,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12+,14+/m0/s1
InChIKeyVMGQNYKKZMMVRN-OUCADQQQSA-N
MW272.38 g/mol
LogP3.29
Rot. Bonds5

About methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate

methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate (PubChem CID 11054818) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate
PubChem CID11054818
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namemethyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate
SMILESCOC(=O)CC[C@H](C)O[C@H]1CCC[C@H](C(C)(C)C)O1
InChIInChI=1S/C15H28O4/c1-11(9-10-13(16)17-5)18-14-8-6-7-12(19-14)15(2,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12+,14+/m0/s1
InChIKeyVMGQNYKKZMMVRN-OUCADQQQSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
ethyl 2-[(2R,6S)-6-tert-butyloxan-2-yl]oxypropanoate
CID 15827852
methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate
CID 175427228
methyl 4-cyclohexylpentanoate
CID 174916606
(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
CID 10634810
dimethyl 4-methylheptanedioate
CID 521222
methyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 11737070
methyl 4-cyclohexyl-4-hydroxybutanoate
CID 18981365
methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate
CID 135000890
methyl (4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoate
CID 11219571
methyl (4R)-4-amino-4-cyclopropylbutanoate
CID 169118998
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate?
The IUPAC name of methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate (CID 11054818) is methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate.
What is the SMILES notation for methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate?
The canonical SMILES for methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate is COC(=O)CC[C@H](C)O[C@H]1CCC[C@H](C(C)(C)C)O1.
What is the InChIKey of methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate?
The InChIKey is VMGQNYKKZMMVRN-OUCADQQQSA-N. The full InChI is InChI=1S/C15H28O4/c1-11(9-10-13(16)17-5)18-14-8-6-7-12(19-14)15(2,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12+,14+/m0/s1.
What are the key properties of methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate?
methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate has a molecular weight of 272.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate is sourced from PubChem (CID 11054818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).