[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate

C48H82O12S — CID 89203401

IUPAC[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H](C(CCCCC(CCCCC[C@H](CC2=C[C@H](C)OC2=O)OCOC)OS(=O)(=O)c2ccc(C)cc2)OCOC)O1
InChIInChI=1S/C48H82O12S/c1-7-8-9-10-11-12-13-14-15-19-25-44(56-36-53-5)46-31-32-47(59-46)45(57-37-54-6)26-21-20-23-41(60-61(50,51)43-29-27-38(2)28-30-43)22-17-16-18-24-42(55-35-52-4)34-40-33-39(3)58-48(40)49/h27-30,33,39,41-42,44-47H,7-26,31-32,34-37H2,1-6H3/t39-,41?,42+,44-,45?,46-,47-/m0/s1
InChIKeyOZOYXRSXLCOTKO-SCWQVOTOSA-N
MW883.24 g/mol
LogP10.67
Rot. Bonds38

About [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate

[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate (PubChem CID 89203401) has the molecular formula C48H82O12S and a molecular weight of 883.24 g/mol. Its IUPAC name is [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate
PubChem CID89203401
Molecular FormulaC48H82O12S
Molecular Weight883.24 g/mol
Exact Mass882.55
IUPAC Name[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H](C(CCCCC(CCCCC[C@H](CC2=C[C@H](C)OC2=O)OCOC)OS(=O)(=O)c2ccc(C)cc2)OCOC)O1
InChIInChI=1S/C48H82O12S/c1-7-8-9-10-11-12-13-14-15-19-25-44(56-36-53-5)46-31-32-47(59-46)45(57-37-54-6)26-21-20-23-41(60-61(50,51)43-29-27-38(2)28-30-43)22-17-16-18-24-42(55-35-52-4)34-40-33-39(3)58-48(40)49/h27-30,33,39,41-42,44-47H,7-26,31-32,34-37H2,1-6H3/t39-,41?,42+,44-,45?,46-,47-/m0/s1
InChIKeyOZOYXRSXLCOTKO-SCWQVOTOSA-N
XLogP10.67
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.24
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate (CID 89203401) is [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate is CCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H](C(CCCCC(CCCCC[C@H](CC2=C[C@H](C)OC2=O)OCOC)OS(=O)(=O)c2ccc(C)cc2)OCOC)O1.
What is the InChIKey of [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is OZOYXRSXLCOTKO-SCWQVOTOSA-N. The full InChI is InChI=1S/C48H82O12S/c1-7-8-9-10-11-12-13-14-15-19-25-44(56-36-53-5)46-31-32-47(59-46)45(57-37-54-6)26-21-20-23-41(60-61(50,51)43-29-27-38(2)28-30-43)22-17-16-18-24-42(55-35-52-4)34-40-33-39(3)58-48(40)49/h27-30,33,39,41-42,44-47H,7-26,31-32,34-37H2,1-6H3/t39-,41?,42+,44-,45?,46-,47-/m0/s1.
What are the key properties of [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate?
[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 883.24 g/mol, XLogP of 10.67, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89203401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).