magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride

C44H70ClMgO18Ti- — CID 173392359

IUPACmagnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride
SMILESC=C[CH2-].CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.[C-]1=CC=CC1.[Cl-].[Mg+2].[Ti]
InChIInChI=1S/3C12H20O6.C5H5.C3H5.ClH.Mg.Ti/c3*1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9;1-2-4-5-3-1;1-3-2;;;/h3*6-10,13H,5H2,1-4H3;1-3H,4H2;3H,1-2H2;1H;;/q;;;2*-1;;+2;/p-1/t3*6-,7+,8-,9-,10-;;;;;/m111...../s1
InChIKeyUWYLOBXZWYUYBJ-WYIAWDIGSA-M
MW994.65 g/mol
LogP0.06
Rot. Bonds3

About magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride

magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride (PubChem CID 173392359) has the molecular formula C44H70ClMgO18Ti- and a molecular weight of 994.65 g/mol. Its IUPAC name is magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride.

Molecular Properties

Compound Namemagnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride
PubChem CID173392359
Molecular FormulaC44H70ClMgO18Ti-
Molecular Weight994.65 g/mol
Exact Mass993.36
IUPAC Namemagnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride
SMILESC=C[CH2-].CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.[C-]1=CC=CC1.[Cl-].[Mg+2].[Ti]
InChIInChI=1S/3C12H20O6.C5H5.C3H5.ClH.Mg.Ti/c3*1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9;1-2-4-5-3-1;1-3-2;;;/h3*6-10,13H,5H2,1-4H3;1-3H,4H2;3H,1-2H2;1H;;/q;;;2*-1;;+2;/p-1/t3*6-,7+,8-,9-,10-;;;;;/m111...../s1
InChIKeyUWYLOBXZWYUYBJ-WYIAWDIGSA-M
XLogP0.06
TPSA199.14 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.65
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride?
The IUPAC name of magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride (CID 173392359) is magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride.
What is the SMILES notation for magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride?
The canonical SMILES for magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride is C=C[CH2-].CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1.[C-]1=CC=CC1.[Cl-].[Mg+2].[Ti].
What is the InChIKey of magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride?
The InChIKey is UWYLOBXZWYUYBJ-WYIAWDIGSA-M. The full InChI is InChI=1S/3C12H20O6.C5H5.C3H5.ClH.Mg.Ti/c3*1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9;1-2-4-5-3-1;1-3-2;;;/h3*6-10,13H,5H2,1-4H3;1-3H,4H2;3H,1-2H2;1H;;/q;;;2*-1;;+2;/p-1/t3*6-,7+,8-,9-,10-;;;;;/m111...../s1.
What are the key properties of magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride?
magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride has a molecular weight of 994.65 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tris((3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol);cyclopenta-1,3-diene;prop-1-ene;titanium;chloride is sourced from PubChem (CID 173392359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).