CID 20589049

C50H86O12Si3 — CID 20589049

IUPAC—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)CC(C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C50H86O12Si3/c1-17-31(4)41(51)61-48(9,10)19-20-49(11,12)62-42(52)33(18-2)23-50(13,46(56)57)24-37(43(53)60-47(6,7)8)39-40(45(55)59-44(39)54)38-32(5)36-22-34(38)21-35(36)25-58-65(16)27-30(3)26-63(14)28-64(15)29-65/h30-40H,17-29H2,1-16H3,(H,56,57)
InChIKeyKSBWMQRAHPSANF-UHFFFAOYSA-N
MW963.48 g/mol
LogP10.10
Rot. Bonds20

About CID 20589049

CID 20589049 (PubChem CID 20589049) has the molecular formula C50H86O12Si3 and a molecular weight of 963.48 g/mol.

Molecular Properties

Compound NameCID 20589049
PubChem CID20589049
Molecular FormulaC50H86O12Si3
Molecular Weight963.48 g/mol
Exact Mass962.54
IUPAC Name—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)CC(C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C50H86O12Si3/c1-17-31(4)41(51)61-48(9,10)19-20-49(11,12)62-42(52)33(18-2)23-50(13,46(56)57)24-37(43(53)60-47(6,7)8)39-40(45(55)59-44(39)54)38-32(5)36-22-34(38)21-35(36)25-58-65(16)27-30(3)26-63(14)28-64(15)29-65/h30-40H,17-29H2,1-16H3,(H,56,57)
InChIKeyKSBWMQRAHPSANF-UHFFFAOYSA-N
XLogP10.10
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.48
LogP ≤ 510.10
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

CID 18716724
CID 18716724
5-[2-(4-Ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18716725
5-[2-(4-Ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18716726
5-[2-(4-Ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-[triethylsilyloxy-bis(trimethylsilyloxy)silyl]propoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18716727
5-[2-(4-Ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18716728
CID 20589048
CID 20589048
CID 20589050
CID 20589050
CID 20589051
CID 20589051
CID 21133659
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

Frequently Asked Questions

What is the IUPAC name of CID 20589049?
The IUPAC name of CID 20589049 (CID 20589049) is not available.
What is the SMILES notation for CID 20589049?
The canonical SMILES for CID 20589049 is CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(CO[Si]3(C)CC(C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O.
What is the InChIKey of CID 20589049?
The InChIKey is KSBWMQRAHPSANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86O12Si3/c1-17-31(4)41(51)61-48(9,10)19-20-49(11,12)62-42(52)33(18-2)23-50(13,46(56)57)24-37(43(53)60-47(6,7)8)39-40(45(55)59-44(39)54)38-32(5)36-22-34(38)21-35(36)25-58-65(16)27-30(3)26-63(14)28-64(15)29-65/h30-40H,17-29H2,1-16H3,(H,56,57).
What are the key properties of CID 20589049?
CID 20589049 has a molecular weight of 963.48 g/mol, XLogP of 10.10, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20589049 is sourced from PubChem (CID 20589049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).