CID 157062241

C55H110BN2O8 — CID 157062241

IUPAC—
SMILESC.CC.CCCCCCCCCCCCCC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.[B]
InChIInChI=1S/C26H51NO5.C26H49NO3.C2H6.CH4.B/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-29-26(5,6)27(23)24(28)30-25(2,3)4;1-2;;/h21-23,28-29H,7-20H2,1-6H3;20-21,23H,7-19,22H2,1-6H3;1-2H3;1H4;/b;21-20-;;;/t21-,22+,23-;23-;;;/m01.../s1
InChIKeyXDCSOLBQNBGBOY-GWDILTBHSA-N
MW938.30 g/mol
LogP15.46
Rot. Bonds29

About CID 157062241

CID 157062241 (PubChem CID 157062241) has the molecular formula C55H110BN2O8 and a molecular weight of 938.30 g/mol.

Molecular Properties

Compound NameCID 157062241
PubChem CID157062241
Molecular FormulaC55H110BN2O8
Molecular Weight938.30 g/mol
Exact Mass937.84
IUPAC Name—
SMILESC.CC.CCCCCCCCCCCCCC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.[B]
InChIInChI=1S/C26H51NO5.C26H49NO3.C2H6.CH4.B/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-29-26(5,6)27(23)24(28)30-25(2,3)4;1-2;;/h21-23,28-29H,7-20H2,1-6H3;20-21,23H,7-19,22H2,1-6H3;1-2H3;1H4;/b;21-20-;;;/t21-,22+,23-;23-;;;/m01.../s1
InChIKeyXDCSOLBQNBGBOY-GWDILTBHSA-N
XLogP15.46
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.30
LogP ≤ 515.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 11004992
tert-butyl (4S)-4-[(E)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12993001
(Z)-6-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]hex-5-enoic acid
CID 11109786
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl (4R)-2,2-dimethyl-4-(7-trimethylsilylhept-1-en-6-ynyl)-1,3-oxazolidine-3-carboxylate
CID 91358123
tert-butyl (4R)-4-[(S)-hydroxy-(2-tridecylcyclopropen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11775318
tert-butyl (4R)-2,2-dimethyl-4-[(Z)-3-(tributylstannylmethoxy)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 14660993
tert-butyl (4S)-4-[(1R)-1-fluorodec-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10784422
tert-butyl (4S)-4-[(1R)-1-hydroxy-2,2-dimethyldec-3-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101180257
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699

Frequently Asked Questions

What is the IUPAC name of CID 157062241?
The IUPAC name of CID 157062241 (CID 157062241) is not available.
What is the SMILES notation for CID 157062241?
The canonical SMILES for CID 157062241 is C.CC.CCCCCCCCCCCCCC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.[B].
What is the InChIKey of CID 157062241?
The InChIKey is XDCSOLBQNBGBOY-GWDILTBHSA-N. The full InChI is InChI=1S/C26H51NO5.C26H49NO3.C2H6.CH4.B/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-22-29-26(5,6)27(23)24(28)30-25(2,3)4;1-2;;/h21-23,28-29H,7-20H2,1-6H3;20-21,23H,7-19,22H2,1-6H3;1-2H3;1H4;/b;21-20-;;;/t21-,22+,23-;23-;;;/m01.../s1.
What are the key properties of CID 157062241?
CID 157062241 has a molecular weight of 938.30 g/mol, XLogP of 15.46, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157062241 is sourced from PubChem (CID 157062241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).