lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate

C19H31LiO4 — CID 23716496

IUPAClithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate
SMILESCC(C)/C=C(\[O-])O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C.[Li+]
InChIInChI=1S/C19H32O4.Li/c1-11(2)10-15(20)21-16-18(7)9-8-14(17(18,5)6)19(16)22-12(3)13(4)23-19;/h10-14,16,20H,8-9H2,1-7H3;/q;+1/p-1/b15-10+;/t12-,13+,14-,16-,18-,19?;/m0./s1
InChIKeyXVHKEIWMOBANEN-RZYRSTJNSA-M
MW330.39 g/mol
LogP0.21
Rot. Bonds3

About lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate

lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate (PubChem CID 23716496) has the molecular formula C19H31LiO4 and a molecular weight of 330.39 g/mol. Its IUPAC name is lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate.

Molecular Properties

Compound Namelithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate
PubChem CID23716496
Molecular FormulaC19H31LiO4
Molecular Weight330.39 g/mol
Exact Mass330.24
IUPAC Namelithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate
SMILESCC(C)/C=C(\[O-])O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C.[Li+]
InChIInChI=1S/C19H32O4.Li/c1-11(2)10-15(20)21-16-18(7)9-8-14(17(18,5)6)19(16)22-12(3)13(4)23-19;/h10-14,16,20H,8-9H2,1-7H3;/q;+1/p-1/b15-10+;/t12-,13+,14-,16-,18-,19?;/m0./s1
InChIKeyXVHKEIWMOBANEN-RZYRSTJNSA-M
XLogP0.21
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate with MolForge

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Related Compounds

[(1'R,2'S,4S,4'S,5R)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-benzylbutanoate
CID 11058468
[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
CID 10644746
(1'S,2'R,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-ol
CID 22216407
1,2,3,3,7,7-hexamethylbicyclo[2.2.1]heptane
CID 123819480
(2R)-1-[di(propan-2-yl)amino]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98184716
1,7,7-trimethyl-3-(propan-2-ylamino)bicyclo[2.2.1]heptan-2-ol
CID 14764693
[(1R,3aR,4R,8aR)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
CID 162995003
(1S,2S,5R,6S,9R,10R,11S)-5,13,13-trimethyl-11-nitro-10-propan-2-yl-7-oxa-12-azatetracyclo[7.2.1.12,5.01,6]tridecan-8-one
CID 25216335
sodium 1-methyl-4-propan-2-ylcyclohexan-1-olate
CID 140986186
[(1'R,2'R,4'S)-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-phenylacetate
CID 10785638
(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol
CID 11020970
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692

Frequently Asked Questions

What is the IUPAC name of lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate?
The IUPAC name of lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate (CID 23716496) is lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate.
What is the SMILES notation for lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate?
The canonical SMILES for lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate is CC(C)/C=C(\[O-])O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C.[Li+].
What is the InChIKey of lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate?
The InChIKey is XVHKEIWMOBANEN-RZYRSTJNSA-M. The full InChI is InChI=1S/C19H32O4.Li/c1-11(2)10-15(20)21-16-18(7)9-8-14(17(18,5)6)19(16)22-12(3)13(4)23-19;/h10-14,16,20H,8-9H2,1-7H3;/q;+1/p-1/b15-10+;/t12-,13+,14-,16-,18-,19?;/m0./s1.
What are the key properties of lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate?
lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate has a molecular weight of 330.39 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-3-methyl-1-[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxybut-1-en-1-olate is sourced from PubChem (CID 23716496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).