[5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate

C14H18O6 — CID 139588079

IUPAC[5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate
SMILESCOc1c([C@H](C)O)coc(=O)c1COC(=O)C=C(C)C
InChIInChI=1S/C14H18O6/c1-8(2)5-12(16)19-7-11-13(18-4)10(9(3)15)6-20-14(11)17/h5-6,9,15H,7H2,1-4H3/t9-/m0/s1
InChIKeyMTBSEPKZCQEYRK-VIFPVBQESA-N
MW282.29 g/mol
LogP1.71
Rot. Bonds5

About [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate

[5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate (PubChem CID 139588079) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate
PubChem CID139588079
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate
SMILESCOc1c([C@H](C)O)coc(=O)c1COC(=O)C=C(C)C
InChIInChI=1S/C14H18O6/c1-8(2)5-12(16)19-7-11-13(18-4)10(9(3)15)6-20-14(11)17/h5-6,9,15H,7H2,1-4H3/t9-/m0/s1
InChIKeyMTBSEPKZCQEYRK-VIFPVBQESA-N
XLogP1.71
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate (CID 139588079) is [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate is COc1c([C@H](C)O)coc(=O)c1COC(=O)C=C(C)C.
What is the InChIKey of [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate?
The InChIKey is MTBSEPKZCQEYRK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18O6/c1-8(2)5-12(16)19-7-11-13(18-4)10(9(3)15)6-20-14(11)17/h5-6,9,15H,7H2,1-4H3/t9-/m0/s1.
What are the key properties of [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate?
[5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate has a molecular weight of 282.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-hydroxyethyl]-4-methoxy-2-oxopyran-3-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 139588079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).