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

C24H37LiO5 — CID 157454016

IUPAClithium;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
SMILESCC=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/C11H16O2.C9H12O3.C4H9.Li/c1-2-3-8-9-4-5-11(10(8)9)12-6-7-13-11;10-5-7-6-1-2-9(8(6)7)11-3-4-12-9;1-3-4-2;/h2-3,8-10H,4-7H2,1H3;5-8H,1-4H2;1,3-4H2,2H3;/q;;-1;+1/t8-,9+,10-;6-,7+,8-;;/m01../s1
InChIKeyIJQLDOLNIPGWDY-KXYVGVESSA-N
MW412.50 g/mol
LogP1.17
Rot. Bonds3

About 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

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 (PubChem CID 157454016) has the molecular formula C24H37LiO5 and a molecular weight of 412.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID157454016
Molecular FormulaC24H37LiO5
Molecular Weight412.50 g/mol
Exact Mass412.28
IUPAC Namelithium;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
SMILESCC=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/C11H16O2.C9H12O3.C4H9.Li/c1-2-3-8-9-4-5-11(10(8)9)12-6-7-13-11;10-5-7-6-1-2-9(8(6)7)11-3-4-12-9;1-3-4-2;/h2-3,8-10H,4-7H2,1H3;5-8H,1-4H2;1,3-4H2,2H3;/q;;-1;+1/t8-,9+,10-;6-,7+,8-;;/m01../s1
InChIKeyIJQLDOLNIPGWDY-KXYVGVESSA-N
XLogP1.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.17
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'-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 with MolForge

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Related Compounds

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
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
(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
ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 90741490
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
(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'-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=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'-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?
The InChIKey is IJQLDOLNIPGWDY-KXYVGVESSA-N. The full InChI is InChI=1S/C11H16O2.C9H12O3.C4H9.Li/c1-2-3-8-9-4-5-11(10(8)9)12-6-7-13-11;10-5-7-6-1-2-9(8(6)7)11-3-4-12-9;1-3-4-2;/h2-3,8-10H,4-7H2,1H3;5-8H,1-4H2;1,3-4H2,2H3;/q;;-1;+1/t8-,9+,10-;6-,7+,8-;;/m01../s1.
What are the key properties of 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?
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 has a molecular weight of 412.50 g/mol, XLogP of 1.17, 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'-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 is sourced from PubChem (CID 157454016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).