tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate

C19H30O5 — CID 71763490

IUPACtert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate
SMILESC/C(=C\[C@H](C)CCCCC(=O)OC(C)(C)C)[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C19H30O5/c1-13(8-6-7-9-17(22)24-19(3,4)5)12-14(2)18-15(20)10-11-16(21)23-18/h10-13,16,18,21H,6-9H2,1-5H3/b14-12+/t13-,16?,18+/m1/s1
InChIKeyBSZCONVIWMTWKL-SZJCDLJHSA-N
MW338.44 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate

tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate (PubChem CID 71763490) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate.

Molecular Properties

Compound Nametert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate
PubChem CID71763490
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nametert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate
SMILESC/C(=C\[C@H](C)CCCCC(=O)OC(C)(C)C)[C@@H]1OC(O)C=CC1=O
InChIInChI=1S/C19H30O5/c1-13(8-6-7-9-17(22)24-19(3,4)5)12-14(2)18-15(20)10-11-16(21)23-18/h10-13,16,18,21H,6-9H2,1-5H3/b14-12+/t13-,16?,18+/m1/s1
InChIKeyBSZCONVIWMTWKL-SZJCDLJHSA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-cyclohexyl-2-hydroxy-2H-pyran-5-one
CID 14641213
6-hexyl-2-hydroxy-2H-pyran-5-one
CID 10798022
2-hydroxy-6-(4-methyl-3-propan-2-ylpent-4-enyl)-2H-pyran-5-one
CID 13005830
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
2-hydroxy-6-undecyl-2H-pyran-5-one
CID 14827354
6-Hydroxy-2-(4-methylpent-4-en-1-yl)-2H-pyran-3(6H)-one
CID 71410670
ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate
CID 132558133
ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]undec-2-enoate
CID 132558134
(2Z,5S,11S,12S)-1-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-triene-7,13-dione
CID 134840437
[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate
CID 135053300
1-O-methyl 8-O-prop-2-enyl (E,6R,7S)-6-ethenyl-7-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-2,6-dimethyloct-2-enedioate
CID 138979680
prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
CID 138979973

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate?
The IUPAC name of tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate (CID 71763490) is tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate.
What is the SMILES notation for tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate?
The canonical SMILES for tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate is C/C(=C\[C@H](C)CCCCC(=O)OC(C)(C)C)[C@@H]1OC(O)C=CC1=O.
What is the InChIKey of tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate?
The InChIKey is BSZCONVIWMTWKL-SZJCDLJHSA-N. The full InChI is InChI=1S/C19H30O5/c1-13(8-6-7-9-17(22)24-19(3,4)5)12-14(2)18-15(20)10-11-16(21)23-18/h10-13,16,18,21H,6-9H2,1-5H3/b14-12+/t13-,16?,18+/m1/s1.
What are the key properties of tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate?
tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate has a molecular weight of 338.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate is sourced from PubChem (CID 71763490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).