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

C21H30O6 — CID 138979976

IUPACprop-2-enyl (E,2S,3R)-3-ethenyl-8-hydroxy-2-[(6S)-2-methoxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
SMILESC=CCOC(=O)[C@H]([C@@H]1OC(OC)C=CC1=O)[C@@](C)(C=C)CC/C=C(\C)CO
InChIInChI=1S/C21H30O6/c1-6-13-26-20(24)18(19-16(23)10-11-17(25-5)27-19)21(4,7-2)12-8-9-15(3)14-22/h6-7,9-11,17-19,22H,1-2,8,12-14H2,3-5H3/b15-9+/t17?,18-,19+,21-/m0/s1
InChIKeyPXQJRTKTEQMWPX-LHGCPWKYSA-N
MW378.47 g/mol
LogP2.74
Rot. Bonds11

About 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

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 (PubChem CID 138979976) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-2-enyl (E,2S,3R)-3-ethenyl-8-hydroxy-2-[(6S)-2-methoxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
PubChem CID138979976
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Nameprop-2-enyl (E,2S,3R)-3-ethenyl-8-hydroxy-2-[(6S)-2-methoxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
SMILESC=CCOC(=O)[C@H]([C@@H]1OC(OC)C=CC1=O)[C@@](C)(C=C)CC/C=C(\C)CO
InChIInChI=1S/C21H30O6/c1-6-13-26-20(24)18(19-16(23)10-11-17(25-5)27-19)21(4,7-2)12-8-9-15(3)14-22/h6-7,9-11,17-19,22H,1-2,8,12-14H2,3-5H3/b15-9+/t17?,18-,19+,21-/m0/s1
InChIKeyPXQJRTKTEQMWPX-LHGCPWKYSA-N
XLogP2.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
prop-2-enyl (2S,3S)-3-ethenyl-2-[(6S)-2-hydroxy-5-oxo-2H-pyran-6-yl]-3,7-dimethyloct-6-enoate
CID 138979975
[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbutanoate
CID 162882738
[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] (E)-2-methylbut-2-enoate
CID 162955557
[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2R)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbut-2-enoate
CID 101270428
(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
[(S)-[(1R,6S)-2-formyl-1,6-dimethylcyclohex-2-en-1-yl]-[(2S)-2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl]methyl] 3-methylbut-2-enoate
CID 101270430
(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
[(2-formyl-1,6-dimethylcyclohex-2-en-1-yl)-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)methyl] 3-methylbutanoate
CID 162882737
[(2-formyl-1,6-dimethylcyclohex-2-en-1-yl)-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)methyl] 2-methylbut-2-enoate
CID 162955556

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)[C@H]([C@@H]1OC(OC)C=CC1=O)[C@@](C)(C=C)CC/C=C(\C)CO.
What is the InChIKey of 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?
The InChIKey is PXQJRTKTEQMWPX-LHGCPWKYSA-N. The full InChI is InChI=1S/C21H30O6/c1-6-13-26-20(24)18(19-16(23)10-11-17(25-5)27-19)21(4,7-2)12-8-9-15(3)14-22/h6-7,9-11,17-19,22H,1-2,8,12-14H2,3-5H3/b15-9+/t17?,18-,19+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 378.47 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138979976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).