chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate

C45H93ClO18Si6 — CID 161223273

IUPACchloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate
SMILESCC1(C)OC2CC3(CC(O)C2O1)OC(C)(C)OC3=O.C[Si](C)(C)Cl.C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1.O=C(O)C1(O)CC(O)C(O)C(O)C1
InChIInChI=1S/C22H52O6Si5.C13H20O6.C7H12O6.C3H9ClSi/c1-29(2,3)24-18-16-22(28-33(13,14)15,21(23)27-32(10,11)12)17-19(25-30(4,5)6)20(18)26-31(7,8)9;1-11(2)16-8-6-13(5-7(14)9(8)17-11)10(15)18-12(3,4)19-13;8-3-1-7(13,6(11)12)2-4(9)5(3)10;1-5(2,3)4/h18-20H,16-17H2,1-15H3;7-9,14H,5-6H2,1-4H3;3-5,8-10,13H,1-2H2,(H,11,12);1-3H3
InChIKeyUXUHNZIHFZZTKY-UHFFFAOYSA-N
MW1126.19 g/mol
LogP6.86
Rot. Bonds11

About chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate

chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate (PubChem CID 161223273) has the molecular formula C45H93ClO18Si6 and a molecular weight of 1126.19 g/mol. Its IUPAC name is chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namechloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate
PubChem CID161223273
Molecular FormulaC45H93ClO18Si6
Molecular Weight1126.19 g/mol
Exact Mass1124.47
IUPAC Namechloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate
SMILESCC1(C)OC2CC3(CC(O)C2O1)OC(C)(C)OC3=O.C[Si](C)(C)Cl.C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1.O=C(O)C1(O)CC(O)C(O)C(O)C1
InChIInChI=1S/C22H52O6Si5.C13H20O6.C7H12O6.C3H9ClSi/c1-29(2,3)24-18-16-22(28-33(13,14)15,21(23)27-32(10,11)12)17-19(25-30(4,5)6)20(18)26-31(7,8)9;1-11(2)16-8-6-13(5-7(14)9(8)17-11)10(15)18-12(3,4)19-13;8-3-1-7(13,6(11)12)2-4(9)5(3)10;1-5(2,3)4/h18-20H,16-17H2,1-15H3;7-9,14H,5-6H2,1-4H3;3-5,8-10,13H,1-2H2,(H,11,12);1-3H3
InChIKeyUXUHNZIHFZZTKY-UHFFFAOYSA-N
XLogP6.86
TPSA255.66 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.19
LogP ≤ 56.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate?
The IUPAC name of chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate (CID 161223273) is chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate is CC1(C)OC2CC3(CC(O)C2O1)OC(C)(C)OC3=O.C[Si](C)(C)Cl.C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1.O=C(O)C1(O)CC(O)C(O)C(O)C1.
What is the InChIKey of chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate?
The InChIKey is UXUHNZIHFZZTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H52O6Si5.C13H20O6.C7H12O6.C3H9ClSi/c1-29(2,3)24-18-16-22(28-33(13,14)15,21(23)27-32(10,11)12)17-19(25-30(4,5)6)20(18)26-31(7,8)9;1-11(2)16-8-6-13(5-7(14)9(8)17-11)10(15)18-12(3,4)19-13;8-3-1-7(13,6(11)12)2-4(9)5(3)10;1-5(2,3)4/h18-20H,16-17H2,1-15H3;7-9,14H,5-6H2,1-4H3;3-5,8-10,13H,1-2H2,(H,11,12);1-3H3.
What are the key properties of chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate?
chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate has a molecular weight of 1126.19 g/mol, XLogP of 6.86, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(trimethyl)silane;4'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4-one;1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid;trimethylsilyl 1,3,4,5-tetrakis(trimethylsilyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 161223273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).