prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate

C20H28O5 — CID 138979973

IUPACprop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
SMILESC=CCOC(=O)[C@H]([C@@H]1OC(O)C=CC1=O)[C@@](C)(C=C)CCC=C(C)C
InChIInChI=1S/C20H28O5/c1-6-13-24-19(23)17(18-15(21)10-11-16(22)25-18)20(5,7-2)12-8-9-14(3)4/h6-7,9-11,16-18,22H,1-2,8,12-13H2,3-5H3/t16?,17-,18+,20-/m0/s1
InChIKeyWWDTZFFTCNEOEQ-DLZDZTESSA-N
MW348.44 g/mol
LogP3.11
Rot. Bonds9

About prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate

prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate (PubChem CID 138979973) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
PubChem CID138979973
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Nameprop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
SMILESC=CCOC(=O)[C@H]([C@@H]1OC(O)C=CC1=O)[C@@](C)(C=C)CCC=C(C)C
InChIInChI=1S/C20H28O5/c1-6-13-24-19(23)17(18-15(21)10-11-16(22)25-18)20(5,7-2)12-8-9-14(3)4/h6-7,9-11,16-18,22H,1-2,8,12-13H2,3-5H3/t16?,17-,18+,20-/m0/s1
InChIKeyWWDTZFFTCNEOEQ-DLZDZTESSA-N
XLogP3.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-hydroxy-6-(4-methyl-3-propan-2-ylpent-4-enyl)-2H-pyran-5-one
CID 13005830
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,3S)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
CID 138979975
prop-2-enyl (E,2S,3R)-3-ethenyl-8-hydroxy-2-[(6S)-2-methoxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
CID 138979976
methyl (2R)-2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate
CID 354569
methyl 2-(2-hydroxy-5-oxo-2H-pyran-6-yl)propanoate
CID 3624458
6-(2,6-dimethylhept-5-enyl)-2-hydroxy-2H-pyran-5-one
CID 49835073
tert-butyl (E,6R)-8-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate
CID 71763490
tert-butyl (E,6R)-8-[(6R)-2-hydroxy-5-oxo-2H-pyran-6-yl]-6-methylnon-7-enoate
CID 71763491
(5S,6R)-6-[(S)-[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid
CID 101270429
(5S,6R)-6-[(S)-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]-(3-methylbut-2-enoyloxy)methyl]-5,6-dimethylcyclohexene-1-carboxylic acid
CID 101270431

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate?
The IUPAC name of prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate (CID 138979973) is prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate.
What is the SMILES notation for prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate?
The canonical SMILES for prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate is C=CCOC(=O)[C@H]([C@@H]1OC(O)C=CC1=O)[C@@](C)(C=C)CCC=C(C)C.
What is the InChIKey of prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate?
The InChIKey is WWDTZFFTCNEOEQ-DLZDZTESSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-13-24-19(23)17(18-15(21)10-11-16(22)25-18)20(5,7-2)12-8-9-14(3)4/h6-7,9-11,16-18,22H,1-2,8,12-13H2,3-5H3/t16?,17-,18+,20-/m0/s1.
What are the key properties of prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate?
prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate has a molecular weight of 348.44 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3R)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 138979973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).