2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal

C20H24O6 — CID 54612715

IUPAC2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
SMILESCC1=C/C(=C/[C@@](C)(O)C[C@H]2C=C(CCC(C=O)=C(C)C)C(=O)O2)OC1=O
InChIInChI=1S/C20H24O6/c1-12(2)15(11-21)6-5-14-8-17(26-19(14)23)10-20(4,24)9-16-7-13(3)18(22)25-16/h7-9,11,17,24H,5-6,10H2,1-4H3/b16-9-/t17-,20-/m1/s1
InChIKeyUQSPHXOEUZEUDI-ZGPVROFDSA-N
MW360.41 g/mol
LogP2.68
Rot. Bonds7

About 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal

2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (PubChem CID 54612715) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal.

Molecular Properties

Compound Name2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
PubChem CID54612715
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
SMILESCC1=C/C(=C/[C@@](C)(O)C[C@H]2C=C(CCC(C=O)=C(C)C)C(=O)O2)OC1=O
InChIInChI=1S/C20H24O6/c1-12(2)15(11-21)6-5-14-8-17(26-19(14)23)10-20(4,24)9-16-7-13(3)18(22)25-16/h7-9,11,17,24H,5-6,10H2,1-4H3/b16-9-/t17-,20-/m1/s1
InChIKeyUQSPHXOEUZEUDI-ZGPVROFDSA-N
XLogP2.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetylrolandrolide
CID 5384465
Caucanolide F
CID 11552520
Caucanolide E
CID 11696451
[(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162898605
2-[2-[(2S)-2-[(2S,3Z)-2-methoxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
CID 162900310
[(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162974552
[(6Z,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 6308659
4-(But-1-en-2-yloxymethyl)cyclohexa-1,3-diene-1-carboxylic acid;ethane;2-methylprop-2-enoic acid
CID 144069152
5-Hydroxy-2-methyl-2-(5-methylhex-4-enyl)-7-propyl-4a,5-dihydrochromene-8-carboxylic acid
CID 155737189
methyl (2E,3E,5E)-3-butan-2-yl-6-ethyl-7-hydroxy-2-(methoxymethylidene)-7-methylocta-3,5-dienoate
CID 156078155
[(4R,8R,10S)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 333552
[8-Acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 5231779

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The IUPAC name of 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal (CID 54612715) is 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal.
What is the SMILES notation for 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The canonical SMILES for 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is CC1=C/C(=C/[C@@](C)(O)C[C@H]2C=C(CCC(C=O)=C(C)C)C(=O)O2)OC1=O.
What is the InChIKey of 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
The InChIKey is UQSPHXOEUZEUDI-ZGPVROFDSA-N. The full InChI is InChI=1S/C20H24O6/c1-12(2)15(11-21)6-5-14-8-17(26-19(14)23)10-20(4,24)9-16-7-13(3)18(22)25-16/h7-9,11,17,24H,5-6,10H2,1-4H3/b16-9-/t17-,20-/m1/s1.
What are the key properties of 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal?
2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal has a molecular weight of 360.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-[(2S,3Z)-2-hydroxy-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal is sourced from PubChem (CID 54612715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).