methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate

C24H32O8 — CID 102271577

IUPACmethyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate
SMILESC=C(C)[C@@H](C/C=C(\CC(C)=O)C(=O)OC)C[C@@]1(OC)O/C(=C(/C)C(C)=O)C=C1C(=O)OC
InChIInChI=1S/C24H32O8/c1-14(2)19(10-9-18(11-15(3)25)22(27)29-6)13-24(31-8)20(23(28)30-7)12-21(32-24)16(4)17(5)26/h9,12,19H,1,10-11,13H2,2-8H3/b18-9+,21-16-/t19-,24+/m0/s1
InChIKeyIUQIKFBEJZUNJH-DTLQKNFKSA-N
MW448.51 g/mol
LogP3.37
Rot. Bonds11

About methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate

methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate (PubChem CID 102271577) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate
PubChem CID102271577
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Namemethyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate
SMILESC=C(C)[C@@H](C/C=C(\CC(C)=O)C(=O)OC)C[C@@]1(OC)O/C(=C(/C)C(C)=O)C=C1C(=O)OC
InChIInChI=1S/C24H32O8/c1-14(2)19(10-9-18(11-15(3)25)22(27)29-6)13-24(31-8)20(23(28)30-7)12-21(32-24)16(4)17(5)26/h9,12,19H,1,10-11,13H2,2-8H3/b18-9+,21-16-/t19-,24+/m0/s1
InChIKeyIUQIKFBEJZUNJH-DTLQKNFKSA-N
XLogP3.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate?
The IUPAC name of methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate (CID 102271577) is methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate.
What is the SMILES notation for methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate?
The canonical SMILES for methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate is C=C(C)[C@@H](C/C=C(\CC(C)=O)C(=O)OC)C[C@@]1(OC)O/C(=C(/C)C(C)=O)C=C1C(=O)OC.
What is the InChIKey of methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate?
The InChIKey is IUQIKFBEJZUNJH-DTLQKNFKSA-N. The full InChI is InChI=1S/C24H32O8/c1-14(2)19(10-9-18(11-15(3)25)22(27)29-6)13-24(31-8)20(23(28)30-7)12-21(32-24)16(4)17(5)26/h9,12,19H,1,10-11,13H2,2-8H3/b18-9+,21-16-/t19-,24+/m0/s1.
What are the key properties of methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate?
methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate has a molecular weight of 448.51 g/mol, XLogP of 3.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate is sourced from PubChem (CID 102271577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).