CID 67864330

C44H55O5SSi — CID 67864330

IUPAC—
SMILESCOC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O[Si](c1ccccc1)c1ccccc1)(C(=O)OC)C(C)(C)C
InChIInChI=1S/C44H55O5SSi/c1-43(2,3)44(42(46)48-5,49-51(37-28-17-11-18-29-37)38-30-19-12-20-31-38)41(50-34-33-40(45)47-4)39-32-22-21-27-36(39)26-16-9-7-6-8-13-23-35-24-14-10-15-25-35/h10-12,14-15,17-22,24-25,27-32,41H,6-9,13,16,23,26,33-34H2,1-5H3
InChIKeyYECVHFIQGBKPOS-UHFFFAOYSA-N
MW724.07 g/mol
LogP8.93
Rot. Bonds20

About CID 67864330

CID 67864330 (PubChem CID 67864330) has the molecular formula C44H55O5SSi and a molecular weight of 724.07 g/mol.

Molecular Properties

Compound NameCID 67864330
PubChem CID67864330
Molecular FormulaC44H55O5SSi
Molecular Weight724.07 g/mol
Exact Mass723.35
IUPAC Name—
SMILESCOC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O[Si](c1ccccc1)c1ccccc1)(C(=O)OC)C(C)(C)C
InChIInChI=1S/C44H55O5SSi/c1-43(2,3)44(42(46)48-5,49-51(37-28-17-11-18-29-37)38-30-19-12-20-31-38)41(50-34-33-40(45)47-4)39-32-22-21-27-36(39)26-16-9-7-6-8-13-23-35-24-14-10-15-25-35/h10-12,14-15,17-22,24-25,27-32,41H,6-9,13,16,23,26,33-34H2,1-5H3
InChIKeyYECVHFIQGBKPOS-UHFFFAOYSA-N
XLogP8.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.07
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 15617486
phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 11364850
2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]butanoic acid
CID 67944208
2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 15077427
methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
CID 15617465
disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814
[1-(2-butylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67182432
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67832862
5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
CID 57285894

Frequently Asked Questions

What is the IUPAC name of CID 67864330?
The IUPAC name of CID 67864330 (CID 67864330) is not available.
What is the SMILES notation for CID 67864330?
The canonical SMILES for CID 67864330 is COC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O[Si](c1ccccc1)c1ccccc1)(C(=O)OC)C(C)(C)C.
What is the InChIKey of CID 67864330?
The InChIKey is YECVHFIQGBKPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55O5SSi/c1-43(2,3)44(42(46)48-5,49-51(37-28-17-11-18-29-37)38-30-19-12-20-31-38)41(50-34-33-40(45)47-4)39-32-22-21-27-36(39)26-16-9-7-6-8-13-23-35-24-14-10-15-25-35/h10-12,14-15,17-22,24-25,27-32,41H,6-9,13,16,23,26,33-34H2,1-5H3.
What are the key properties of CID 67864330?
CID 67864330 has a molecular weight of 724.07 g/mol, XLogP of 8.93, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67864330 is sourced from PubChem (CID 67864330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).