CID 59881160

C50H87O12Si4 — CID 59881160

IUPAC—
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[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C50H87O12Si4/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/h31-39H,18-30H2,1-17H3,(H,55,56)
InChIKeyNTTGMWWNANYXDX-UHFFFAOYSA-N
MW992.58 g/mol
LogP10.06
Rot. Bonds20

About CID 59881160

CID 59881160 (PubChem CID 59881160) has the molecular formula C50H87O12Si4 and a molecular weight of 992.58 g/mol.

Molecular Properties

Compound NameCID 59881160
PubChem CID59881160
Molecular FormulaC50H87O12Si4
Molecular Weight992.58 g/mol
Exact Mass991.53
IUPAC Name—
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[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C50H87O12Si4/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/h31-39H,18-30H2,1-17H3,(H,55,56)
InChIKeyNTTGMWWNANYXDX-UHFFFAOYSA-N
XLogP10.06
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.58
LogP ≤ 510.06
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'}

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Related Compounds

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CID 21133659
1-O-tert-butyl 5-O-(3-trimethoxysilylpropyl) 4-ethyl-2-[5-methoxycarbonyl-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2,4-dimethylpentanedioate
CID 58596359
3-[3-[2,4-Dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
CID 58721440
CID 59064227
CID 59064227
CID 59064228
CID 59064228
CID 59881159
CID 59881159
Tert-butyl 6-[2,2-dimethyl-3-oxo-3-[tris(trimethylsilyloxy)silylmethoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59887463
Tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 91387448

Frequently Asked Questions

What is the IUPAC name of CID 59881160?
The IUPAC name of CID 59881160 (CID 59881160) is not available.
What is the SMILES notation for CID 59881160?
The canonical SMILES for CID 59881160 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[Si](C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O.
What is the InChIKey of CID 59881160?
The InChIKey is NTTGMWWNANYXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H87O12Si4/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/h31-39H,18-30H2,1-17H3,(H,55,56).
What are the key properties of CID 59881160?
CID 59881160 has a molecular weight of 992.58 g/mol, XLogP of 10.06, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59881160 is sourced from PubChem (CID 59881160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).