CID 59116808

C23H40BO4S — CID 59116808

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)C/C(=C\C)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C23H40BO4S/c1-7-10-11-12-13-15-20(25)27-21-18(9-3)16-19(14-8-2)28-23(21,6)22(4,5)17-26-29-24/h8-9,19,21,24H,2,7,10-17H2,1,3-6H3/b18-9+/t19-,21+,23-/m1/s1/i24T
InChIKeyIBZPSQGVUIPQLS-ANCKQLJDSA-N
MW425.46 g/mol
LogP5.84
Rot. Bonds14

About CID 59116808

CID 59116808 (PubChem CID 59116808) has the molecular formula C23H40BO4S and a molecular weight of 425.46 g/mol.

Molecular Properties

Compound NameCID 59116808
PubChem CID59116808
Molecular FormulaC23H40BO4S
Molecular Weight425.46 g/mol
Exact Mass425.28
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)C/C(=C\C)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C23H40BO4S/c1-7-10-11-12-13-15-20(25)27-21-18(9-3)16-19(14-8-2)28-23(21,6)22(4,5)17-26-29-24/h8-9,19,21,24H,2,7,10-17H2,1,3-6H3/b18-9+/t19-,21+,23-/m1/s1/i24T
InChIKeyIBZPSQGVUIPQLS-ANCKQLJDSA-N
XLogP5.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 58932795
CID 58932795
CID 59116790
CID 59116790
[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 59116781
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 161016893
CID 59116791
CID 59116791
[(2S,3S)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-(2-methyl-1-oxopropan-2-yl)-6-prop-2-enyloxan-3-yl] propanoate
CID 90928032
CID 59116834
CID 59116834
CID 160973660
CID 160973660
[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
CID 90940695
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812

Frequently Asked Questions

What is the IUPAC name of CID 59116808?
The IUPAC name of CID 59116808 (CID 59116808) is not available.
What is the SMILES notation for CID 59116808?
The canonical SMILES for CID 59116808 is [3H][B]SOCC(C)(C)[C@]1(C)O[C@H](CC=C)C/C(=C\C)[C@@H]1OC(=O)CCCCCCC.
What is the InChIKey of CID 59116808?
The InChIKey is IBZPSQGVUIPQLS-ANCKQLJDSA-N. The full InChI is InChI=1S/C23H40BO4S/c1-7-10-11-12-13-15-20(25)27-21-18(9-3)16-19(14-8-2)28-23(21,6)22(4,5)17-26-29-24/h8-9,19,21,24H,2,7,10-17H2,1,3-6H3/b18-9+/t19-,21+,23-/m1/s1/i24T.
What are the key properties of CID 59116808?
CID 59116808 has a molecular weight of 425.46 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59116808 is sourced from PubChem (CID 59116808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).