4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one

C48H82O11S — CID 141234704

IUPAC4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(OCOC)C1CCC(C(CCCCC(CCCCCC(CC2=CC(C)OC2=O)OCOC)S(=O)(=O)c2ccc(C)cc2)OCOC)O1
InChIInChI=1S/C48H82O11S/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)26-21-20-24-42(60(50,51)43-29-27-38(2)28-30-43)23-18-16-17-22-41(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
InChIKeyISHHCHGZTZGGJT-UHFFFAOYSA-N
MW867.24 g/mol
LogP10.74
Rot. Bonds37

About 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one

4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one (PubChem CID 141234704) has the molecular formula C48H82O11S and a molecular weight of 867.24 g/mol. Its IUPAC name is 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one
PubChem CID141234704
Molecular FormulaC48H82O11S
Molecular Weight867.24 g/mol
Exact Mass866.56
IUPAC Name4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(OCOC)C1CCC(C(CCCCC(CCCCCC(CC2=CC(C)OC2=O)OCOC)S(=O)(=O)c2ccc(C)cc2)OCOC)O1
InChIInChI=1S/C48H82O11S/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)26-21-20-24-42(60(50,51)43-29-27-38(2)28-30-43)23-18-16-17-22-41(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
InChIKeyISHHCHGZTZGGJT-UHFFFAOYSA-N
XLogP10.74
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.24
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
Methyl 2-[4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylsulfonyl]phenyl]acetate
CID 20197581
Methyl 2-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylsulfonyl]phenyl]acetate
CID 20197597
methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfonyl]phenyl]acetate
CID 54363435
[7-(methoxymethoxy)-8-[2-[2-(methoxymethoxy)hexoxy]ethoxy]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octan-2-yl] 4-methylbenzenesulfonate
CID 57558456
[1,12-bis(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate
CID 57558463
[(1S,14R)-1,14-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-3-yl]pentadecan-8-yl] 4-methylbenzenesulfonate
CID 57558464
[(2S,11R)-11-(methoxymethoxy)-12-[(2R,5R)-5-[(2R,5R)-5-[(2R)-2-(methoxymethoxy)dodecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]dodecan-2-yl] 4-methylbenzenesulfonate
CID 57558480
[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate
CID 57558484
[(2S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]undecan-2-yl] 4-methylbenzenesulfonate
CID 57660962

Frequently Asked Questions

What is the IUPAC name of 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one (CID 141234704) is 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(OCOC)C1CCC(C(CCCCC(CCCCCC(CC2=CC(C)OC2=O)OCOC)S(=O)(=O)c2ccc(C)cc2)OCOC)O1.
What is the InChIKey of 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is ISHHCHGZTZGGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O11S/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)26-21-20-24-42(60(50,51)43-29-27-38(2)28-30-43)23-18-16-17-22-41(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.
What are the key properties of 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one?
4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 867.24 g/mol, XLogP of 10.74, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 141234704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).