4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid

C50H90O12Si4 — CID 123686333

IUPAC4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)C[SiH](C)C[SiH](C)C[SiH](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C50H90O12Si4/c1-18-31(3)40(51)60-47(8,9)20-21-48(10,11)61-41(52)33(19-2)24-49(12,44(55)56)26-50(13,45(57)62-46(5,6)7)39-38(42(53)59-43(39)54)37-32(4)36-23-34(37)22-35(36)25-58-66(17)29-64(15)27-63(14)28-65(16)30-66/h31-39,63-65H,18-30H2,1-17H3,(H,55,56)
InChIKeyMIAVZMQOQLHGRS-UHFFFAOYSA-N
MW995.60 g/mol
LogP9.26
Rot. Bonds20

About 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid

4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid (PubChem CID 123686333) has the molecular formula C50H90O12Si4 and a molecular weight of 995.60 g/mol. Its IUPAC name is 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid.

Molecular Properties

Compound Name4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid
PubChem CID123686333
Molecular FormulaC50H90O12Si4
Molecular Weight995.60 g/mol
Exact Mass994.55
IUPAC Name4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)C[SiH](C)C[SiH](C)C[SiH](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C50H90O12Si4/c1-18-31(3)40(51)60-47(8,9)20-21-48(10,11)61-41(52)33(19-2)24-49(12,44(55)56)26-50(13,45(57)62-46(5,6)7)39-38(42(53)59-43(39)54)37-32(4)36-23-34(37)22-35(36)25-58-66(17)29-64(15)27-63(14)28-65(16)30-66/h31-39,63-65H,18-30H2,1-17H3,(H,55,56)
InChIKeyMIAVZMQOQLHGRS-UHFFFAOYSA-N
XLogP9.26
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.60
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid?
The IUPAC name of 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid (CID 123686333) is 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid.
What is the SMILES notation for 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid?
The canonical SMILES for 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid is CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)C[SiH](C)C[SiH](C)C[SiH](C)C3)C(C2)C1C)C(=O)O.
What is the InChIKey of 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid?
The InChIKey is MIAVZMQOQLHGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90O12Si4/c1-18-31(3)40(51)60-47(8,9)20-21-48(10,11)61-41(52)33(19-2)24-49(12,44(55)56)26-50(13,45(57)62-46(5,6)7)39-38(42(53)59-43(39)54)37-32(4)36-23-34(37)22-35(36)25-58-66(17)29-64(15)27-63(14)28-65(16)30-66/h31-39,63-65H,18-30H2,1-17H3,(H,55,56).
What are the key properties of 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid?
4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid has a molecular weight of 995.60 g/mol, XLogP of 9.26, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxymethyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid is sourced from PubChem (CID 123686333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).