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

C21H28O7 — CID 138979680

IUPAC1-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
SMILESC=CCOC(=O)[C@H]([C@@H]1OC(O)C=CC1=O)[C@@](C)(C=C)CC/C=C(\C)C(=O)OC
InChIInChI=1S/C21H28O7/c1-6-13-27-20(25)17(18-15(22)10-11-16(23)28-18)21(4,7-2)12-8-9-14(3)19(24)26-5/h6-7,9-11,16-18,23H,1-2,8,12-13H2,3-5H3/b14-9+/t16?,17-,18+,21-/m0/s1
InChIKeyTZPSSOUXFOSKPA-TXRWNSHXSA-N
MW392.45 g/mol
LogP2.27
Rot. Bonds10

About 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

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 (PubChem CID 138979680) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID138979680
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name1-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
SMILESC=CCOC(=O)[C@H]([C@@H]1OC(O)C=CC1=O)[C@@](C)(C=C)CC/C=C(\C)C(=O)OC
InChIInChI=1S/C21H28O7/c1-6-13-27-20(25)17(18-15(22)10-11-16(23)28-18)21(4,7-2)12-8-9-14(3)19(24)26-5/h6-7,9-11,16-18,23H,1-2,8,12-13H2,3-5H3/b14-9+/t16?,17-,18+,21-/m0/s1
InChIKeyTZPSSOUXFOSKPA-TXRWNSHXSA-N
XLogP2.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-hydroxy-6-(4-methyl-3-propan-2-ylpent-4-enyl)-2H-pyran-5-one
CID 13005830
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)[C@H]([C@@H]1OC(O)C=CC1=O)[C@@](C)(C=C)CC/C=C(\C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is TZPSSOUXFOSKPA-TXRWNSHXSA-N. The full InChI is InChI=1S/C21H28O7/c1-6-13-27-20(25)17(18-15(22)10-11-16(23)28-18)21(4,7-2)12-8-9-14(3)19(24)26-5/h6-7,9-11,16-18,23H,1-2,8,12-13H2,3-5H3/b14-9+/t16?,17-,18+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 392.45 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138979680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).