methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate

C16H24O5 — CID 118593683

IUPACmethyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C16H24O5/c1-11-10-12(2)21-16(19)15(11)13(17)8-6-4-5-7-9-14(18)20-3/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyUOPRYGGRIGQSBB-LBPRGKRZSA-N
MW296.36 g/mol
LogP2.72
Rot. Bonds8

About methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate

methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate (PubChem CID 118593683) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate
PubChem CID118593683
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C16H24O5/c1-11-10-12(2)21-16(19)15(11)13(17)8-6-4-5-7-9-14(18)20-3/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyUOPRYGGRIGQSBB-LBPRGKRZSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate?
The IUPAC name of methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate (CID 118593683) is methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O.
What is the InChIKey of methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate?
The InChIKey is UOPRYGGRIGQSBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24O5/c1-11-10-12(2)21-16(19)15(11)13(17)8-6-4-5-7-9-14(18)20-3/h12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate?
methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate has a molecular weight of 296.36 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-5-yl]-8-oxooctanoate is sourced from PubChem (CID 118593683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).