[(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate

C51H100O5S — CID 165166337

IUPAC[(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)O[C@@H](CCCCCCCC)[C@@H](CCCCCCCCCSO)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H100O5S/c1-6-11-16-21-27-34-41-46(39-32-19-14-9-4)50(52)55-48(43-36-29-23-18-13-8-3)49(44-37-30-25-24-26-31-38-45-57-54)56-51(53)47(40-33-20-15-10-5)42-35-28-22-17-12-7-2/h46-49,54H,6-45H2,1-5H3/t46?,47?,48-,49+/m0/s1
InChIKeySJKDXIFWUUOGOR-KDZUSWFMSA-N
MW825.42 g/mol
LogP17.56
Rot. Bonds46

About [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate

[(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate (PubChem CID 165166337) has the molecular formula C51H100O5S and a molecular weight of 825.42 g/mol. Its IUPAC name is [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate.

Molecular Properties

Compound Name[(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate
PubChem CID165166337
Molecular FormulaC51H100O5S
Molecular Weight825.42 g/mol
Exact Mass824.73
IUPAC Name[(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)O[C@@H](CCCCCCCC)[C@@H](CCCCCCCCCSO)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H100O5S/c1-6-11-16-21-27-34-41-46(39-32-19-14-9-4)50(52)55-48(43-36-29-23-18-13-8-3)49(44-37-30-25-24-26-31-38-45-57-54)56-51(53)47(40-33-20-15-10-5)42-35-28-22-17-12-7-2/h46-49,54H,6-45H2,1-5H3/t46?,47?,48-,49+/m0/s1
InChIKeySJKDXIFWUUOGOR-KDZUSWFMSA-N
XLogP17.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.42
LogP ≤ 517.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-pentyloctanoate
CID 130235852
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
1-iodoethyl 2-octyldecanoate
CID 130341553
pentan-2-yl 2-butyloctanoate
CID 126658986
methyl 2-undecyltridecanoate
CID 176610383
CID 173066716
CID 173066716
hydroxymethyl 2-propyldodecanoate
CID 175526822
1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
CID 146607097
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
2-propylnonanoyl 2-propylnonanoate
CID 54359138

Frequently Asked Questions

What is the IUPAC name of [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate?
The IUPAC name of [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate (CID 165166337) is [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate.
What is the SMILES notation for [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate?
The canonical SMILES for [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)O[C@@H](CCCCCCCC)[C@@H](CCCCCCCCCSO)OC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate?
The InChIKey is SJKDXIFWUUOGOR-KDZUSWFMSA-N. The full InChI is InChI=1S/C51H100O5S/c1-6-11-16-21-27-34-41-46(39-32-19-14-9-4)50(52)55-48(43-36-29-23-18-13-8-3)49(44-37-30-25-24-26-31-38-45-57-54)56-51(53)47(40-33-20-15-10-5)42-35-28-22-17-12-7-2/h46-49,54H,6-45H2,1-5H3/t46?,47?,48-,49+/m0/s1.
What are the key properties of [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate?
[(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate has a molecular weight of 825.42 g/mol, XLogP of 17.56, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate is sourced from PubChem (CID 165166337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).