[(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate

C28H54O4S — CID 134823938

IUPAC[(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate
SMILESCCCCCCCCCCC(=O)OC[C@H](CS)OC(=O)CCCCCCCC[C@@H](C)CCC
InChIInChI=1S/C28H54O4S/c1-4-6-7-8-9-10-14-17-21-27(29)31-23-26(24-33)32-28(30)22-18-15-12-11-13-16-20-25(3)19-5-2/h25-26,33H,4-24H2,1-3H3/t25-,26+/m0/s1
InChIKeyMRYCFBKYRXRTEG-IZZNHLLZSA-N
MW486.80 g/mol
LogP8.46
Rot. Bonds24

About [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate

[(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate (PubChem CID 134823938) has the molecular formula C28H54O4S and a molecular weight of 486.80 g/mol. Its IUPAC name is [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate.

Molecular Properties

Compound Name[(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate
PubChem CID134823938
Molecular FormulaC28H54O4S
Molecular Weight486.80 g/mol
Exact Mass486.37
IUPAC Name[(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate
SMILESCCCCCCCCCCC(=O)OC[C@H](CS)OC(=O)CCCCCCCC[C@@H](C)CCC
InChIInChI=1S/C28H54O4S/c1-4-6-7-8-9-10-14-17-21-27(29)31-23-26(24-33)32-28(30)22-18-15-12-11-13-16-20-25(3)19-5-2/h25-26,33H,4-24H2,1-3H3/t25-,26+/m0/s1
InChIKeyMRYCFBKYRXRTEG-IZZNHLLZSA-N
XLogP8.46
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate?
The IUPAC name of [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate (CID 134823938) is [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate.
What is the SMILES notation for [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate?
The canonical SMILES for [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate is CCCCCCCCCCC(=O)OC[C@H](CS)OC(=O)CCCCCCCC[C@@H](C)CCC.
What is the InChIKey of [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate?
The InChIKey is MRYCFBKYRXRTEG-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H54O4S/c1-4-6-7-8-9-10-14-17-21-27(29)31-23-26(24-33)32-28(30)22-18-15-12-11-13-16-20-25(3)19-5-2/h25-26,33H,4-24H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate?
[(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate has a molecular weight of 486.80 g/mol, XLogP of 8.46, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-sulfanyl-3-undecanoyloxypropan-2-yl] (10S)-10-methyltridecanoate is sourced from PubChem (CID 134823938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).