lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde

C23H35LiO5 — CID 159067322

IUPAClithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde
SMILESC=C[C@H]1[C@H]2CCC3(OCCO3)[C@@H]12.O=C[C@H]1[C@H]2CCC3(OCCO3)[C@@H]12.[CH2-]CCC.[Li+]
InChIInChI=1S/C10H14O2.C9H12O3.C4H9.Li/c1-2-7-8-3-4-10(9(7)8)11-5-6-12-10;10-5-7-6-1-2-9(8(6)7)11-3-4-12-9;1-3-4-2;/h2,7-9H,1,3-6H2;5-8H,1-4H2;1,3-4H2,2H3;/q;;-1;+1/t7-,8+,9-;6-,7+,8-;;/m01../s1
InChIKeyFBNIMXLJPMAOPS-IVRJWAILSA-N
MW398.47 g/mol
LogP0.78
Rot. Bonds3

About lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde

lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde (PubChem CID 159067322) has the molecular formula C23H35LiO5 and a molecular weight of 398.47 g/mol. Its IUPAC name is lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde.

Molecular Properties

Compound Namelithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde
PubChem CID159067322
Molecular FormulaC23H35LiO5
Molecular Weight398.47 g/mol
Exact Mass398.26
IUPAC Namelithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde
SMILESC=C[C@H]1[C@H]2CCC3(OCCO3)[C@@H]12.O=C[C@H]1[C@H]2CCC3(OCCO3)[C@@H]12.[CH2-]CCC.[Li+]
InChIInChI=1S/C10H14O2.C9H12O3.C4H9.Li/c1-2-7-8-3-4-10(9(7)8)11-5-6-12-10;10-5-7-6-1-2-9(8(6)7)11-3-4-12-9;1-3-4-2;/h2,7-9H,1,3-6H2;5-8H,1-4H2;1,3-4H2,2H3;/q;;-1;+1/t7-,8+,9-;6-,7+,8-;;/m01../s1
InChIKeyFBNIMXLJPMAOPS-IVRJWAILSA-N
XLogP0.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde with MolForge

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Related Compounds

lithium;butane;(1'R,5'R,6'S)-6'-prop-1-enylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde
CID 157454016
6'-prop-1-enylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]
CID 69063613
(1'R,5'R,6'S)-6'-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]
CID 58906733
(1'S,5'R,6'S)-6'-ethylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]
CID 58906732
(6R)-1,4-dioxaspiro[4.5]decane-6-carbaldehyde;pentane
CID 168910128
(1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid
CID 91193521
(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 58708482
lithium;butane;formaldehyde
CID 174599553
(1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde
CID 135045495
2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 90741490
[(2R)-2-[[(1S,2S,5R)-5-methyl-2-propan-2-yl-1-prop-2-enylcyclohexyl]oxymethyl]oxolan-2-yl]methanol
CID 10662771
(8S,9R)-8-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonane
CID 154944031

Frequently Asked Questions

What is the IUPAC name of lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde?
The IUPAC name of lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde (CID 159067322) is lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde.
What is the SMILES notation for lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde?
The canonical SMILES for lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde is C=C[C@H]1[C@H]2CCC3(OCCO3)[C@@H]12.O=C[C@H]1[C@H]2CCC3(OCCO3)[C@@H]12.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde?
The InChIKey is FBNIMXLJPMAOPS-IVRJWAILSA-N. The full InChI is InChI=1S/C10H14O2.C9H12O3.C4H9.Li/c1-2-7-8-3-4-10(9(7)8)11-5-6-12-10;10-5-7-6-1-2-9(8(6)7)11-3-4-12-9;1-3-4-2;/h2,7-9H,1,3-6H2;5-8H,1-4H2;1,3-4H2,2H3;/q;;-1;+1/t7-,8+,9-;6-,7+,8-;;/m01../s1.
What are the key properties of lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde?
lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde has a molecular weight of 398.47 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde is sourced from PubChem (CID 159067322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).