lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate

C15H17LiO5 — CID 139598338

IUPAClithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate
SMILESC/C([O-])=C1/C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2.[Li+]
InChIInChI=1S/C15H18O5.Li/c1-8-4-5-15(10(8)6-11(17)20-15)14(3)7-19-13(18)12(14)9(2)16;/h6,8,16H,4-5,7H2,1-3H3;/q;+1/p-1/b12-9+;/t8-,14-,15+;/m1./s1
InChIKeyMMYROLUYDBVBCN-WVMAJZQSSA-M
MW284.24 g/mol
LogP-2.16
Rot. Bonds1

About lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate

lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate (PubChem CID 139598338) has the molecular formula C15H17LiO5 and a molecular weight of 284.24 g/mol. Its IUPAC name is lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate.

Molecular Properties

Compound Namelithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate
PubChem CID139598338
Molecular FormulaC15H17LiO5
Molecular Weight284.24 g/mol
Exact Mass284.12
IUPAC Namelithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate
SMILESC/C([O-])=C1/C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2.[Li+]
InChIInChI=1S/C15H18O5.Li/c1-8-4-5-15(10(8)6-11(17)20-15)14(3)7-19-13(18)12(14)9(2)16;/h6,8,16H,4-5,7H2,1-3H3;/q;+1/p-1/b12-9+;/t8-,14-,15+;/m1./s1
InChIKeyMMYROLUYDBVBCN-WVMAJZQSSA-M
XLogP-2.16
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate with MolForge

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Related Compounds

(3S,3aS,6R,6aS)-3,6-dimethyl-6-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 101607215
(3R,3aS,6R,6aS)-3,6-dimethyl-6-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 101607216
Cyophiobiolin C
CID 170989799
(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-dien-2-one
CID 11139007
(4R,6aS)-6a-((S,E)-4-(1-((tert-butyldimethylsilyl)oxy)ethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-4-methyl-4,5,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 91758439
(S)-7a-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
CID 139598340
(S)-5-cyclopentyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598370
(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
CID 58681988
methyl (1R,5S,8S)-10,10-dimethyl-2-oxo-3-oxatricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
CID 10777066
dimethyl (2S,3aS,4R)-2,4-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate
CID 10989541
dimethyl (2S,3aR,5S)-2,5-bis(ethenyl)-2,3,4,5-tetrahydrocyclopenta[b]furan-3a,6-dicarboxylate
CID 11129611
methyl (1S,2R,6R,7R)-3-acetyloxy-6-methoxytricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 11747876

Frequently Asked Questions

What is the IUPAC name of lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate?
The IUPAC name of lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate (CID 139598338) is lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate.
What is the SMILES notation for lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate?
The canonical SMILES for lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate is C/C([O-])=C1/C(=O)OC[C@@]1(C)[C@]12CC[C@@H](C)C1=CC(=O)O2.[Li+].
What is the InChIKey of lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate?
The InChIKey is MMYROLUYDBVBCN-WVMAJZQSSA-M. The full InChI is InChI=1S/C15H18O5.Li/c1-8-4-5-15(10(8)6-11(17)20-15)14(3)7-19-13(18)12(14)9(2)16;/h6,8,16H,4-5,7H2,1-3H3;/q;+1/p-1/b12-9+;/t8-,14-,15+;/m1./s1.
What are the key properties of lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate?
lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate has a molecular weight of 284.24 g/mol, XLogP of -2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1Z)-1-[(4S)-4-[(4R,6aS)-4-methyl-2-oxo-5,6-dihydro-4H-cyclopenta[b]furan-6a-yl]-4-methyl-2-oxooxolan-3-ylidene]ethanolate is sourced from PubChem (CID 139598338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).