lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane

C58H106AlLiO9Si2 — CID 159835119

About lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane

lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane (PubChem CID 159835119) has the molecular formula C58H106AlLiO9Si2 and a molecular weight of 1037.57 g/mol. Its IUPAC name is lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane.

Molecular Properties

• Compound Name: lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane
• PubChem CID: 159835119
• Molecular Formula: C58H106AlLiO9Si2
• Molecular Weight: 1037.57 g/mol
• Exact Mass: 1036.74
• IUPAC Name: lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane
• SMILES: C1CCOC1.CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3C(CC[C@@H]2C1)C1CCC2(OCCO2)[C@@]1(C)[C@H]1O[C@@H]31.CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C27H46O4Si.C27H48O4Si.C4H8O.Al.Li.4H/c1-24(2,3)32(6,7)31-18-10-12-25(4)17(16-18)8-9-19-20-11-13-27(28-14-15-29-27)26(20,5)23-22(30-23)21(19)25;1-24(2,3)32(6,7)31-19-10-12-25(4)18(16-19)8-9-20-21-11-13-27(29-14-15-30-27)26(21,5)23(28)17-22(20)25;1-2-4-5-3-1;;;;;;/h17-23H,8-16H2,1-7H3;18-23,28H,8-17H2,1-7H3;1-4H2;;;;;;/q;;;;+1;;;;-1/t17-,18-,19?,20?,21?,22+,23+,25+,26-;18-,19-,20?,21?,22?,23+,25+,26-;;;;;;;/m11......./s1
• InChIKey: XTKHCZRDMCXKST-KPKZIBIRSA-N
• XLogP: 9.01
• TPSA: 97.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.57
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane?

The IUPAC name of lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane (CID 159835119) is lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane.

What is the SMILES notation for lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane?

The canonical SMILES for lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane is C1CCOC1.CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3C(CC[C@@H]2C1)C1CCC2(OCCO2)[C@@]1(C)[C@H]1O[C@@H]31.CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)C3C[C@H](O)[C@@]4(C)C(CCC45OCCO5)C3CC[C@@H]2C1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane?

The InChIKey is XTKHCZRDMCXKST-KPKZIBIRSA-N. The full InChI is InChI=1S/C27H46O4Si.C27H48O4Si.C4H8O.Al.Li.4H/c1-24(2,3)32(6,7)31-18-10-12-25(4)17(16-18)8-9-19-20-11-13-27(28-14-15-29-27)26(20,5)23-22(30-23)21(19)25;1-24(2,3)32(6,7)31-19-10-12-25(4)18(16-19)8-9-20-21-11-13-27(29-14-15-30-27)26(21,5)23(28)17-22(20)25;1-2-4-5-3-1;;;;;;/h17-23H,8-16H2,1-7H3;18-23,28H,8-17H2,1-7H3;1-4H2;;;;;;/q;;;;+1;;;;-1/t17-,18-,19?,20?,21?,22+,23+,25+,26-;18-,19-,20?,21?,22?,23+,25+,26-;;;;;;;/m11......./s1.

What are the key properties of lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane?

lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane has a molecular weight of 1037.57 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane is sourced from PubChem (CID 159835119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).