2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal

C21H26O6 — CID 11624964

IUPAC2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
SMILESC=C(C)[C@H]([C@@H]1C=C(CCC(C=O)=C(C)C)C(=O)O1)[C@@]1(OC)C=C(C)C(=O)O1
InChIInChI=1S/C21H26O6/c1-12(2)16(11-22)8-7-15-9-17(26-20(15)24)18(13(3)4)21(25-6)10-14(5)19(23)27-21/h9-11,17-18H,3,7-8H2,1-2,4-6H3/t17-,18+,21+/m0/s1
InChIKeyIYTPQKWQKYLEMT-WAOWUJCRSA-N
MW374.43 g/mol
LogP3.19
Rot. Bonds8

About 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal

2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (PubChem CID 11624964) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal.

Molecular Properties

Compound Name2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
PubChem CID11624964
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
SMILESC=C(C)[C@H]([C@@H]1C=C(CCC(C=O)=C(C)C)C(=O)O1)[C@@]1(OC)C=C(C)C(=O)O1
InChIInChI=1S/C21H26O6/c1-12(2)16(11-22)8-7-15-9-17(26-20(15)24)18(13(3)4)21(25-6)10-14(5)19(23)27-21/h9-11,17-18H,3,7-8H2,1-2,4-6H3/t17-,18+,21+/m0/s1
InChIKeyIYTPQKWQKYLEMT-WAOWUJCRSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The IUPAC name of 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (CID 11624964) is 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal.
What is the SMILES notation for 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The canonical SMILES for 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is C=C(C)[C@H]([C@@H]1C=C(CCC(C=O)=C(C)C)C(=O)O1)[C@@]1(OC)C=C(C)C(=O)O1.
What is the InChIKey of 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The InChIKey is IYTPQKWQKYLEMT-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H26O6/c1-12(2)16(11-22)8-7-15-9-17(26-20(15)24)18(13(3)4)21(25-6)10-14(5)19(23)27-21/h9-11,17-18H,3,7-8H2,1-2,4-6H3/t17-,18+,21+/m0/s1.
What are the key properties of 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal has a molecular weight of 374.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-[(1R)-1-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is sourced from PubChem (CID 11624964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).