1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate

C27H37F11O9S — CID 58445549

IUPAC1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H37F11O9S/c1-7-22(5,20(43)45-9-8-23(28,29)24(30,31)25(32,33)26(34,35)27(36,37)38)14-21(3,4)19(42)47-11-16(39)10-46-17(40)13-48-12-15(2)18(41)44-6/h15-16,39H,7-14H2,1-6H3
InChIKeyKXGYAQYCKCSAJM-UHFFFAOYSA-N
MW746.63 g/mol
LogP5.85
Rot. Bonds20

About 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 58445549) has the molecular formula C27H37F11O9S and a molecular weight of 746.63 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID58445549
Molecular FormulaC27H37F11O9S
Molecular Weight746.63 g/mol
Exact Mass746.20
IUPAC Name1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H37F11O9S/c1-7-22(5,20(43)45-9-8-23(28,29)24(30,31)25(32,33)26(34,35)27(36,37)38)14-21(3,4)19(42)47-11-16(39)10-46-17(40)13-48-12-15(2)18(41)44-6/h15-16,39H,7-14H2,1-6H3
InChIKeyKXGYAQYCKCSAJM-UHFFFAOYSA-N
XLogP5.85
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.63
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 58445549) is 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)OC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is KXGYAQYCKCSAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F11O9S/c1-7-22(5,20(43)45-9-8-23(28,29)24(30,31)25(32,33)26(34,35)27(36,37)38)14-21(3,4)19(42)47-11-16(39)10-46-17(40)13-48-12-15(2)18(41)44-6/h15-16,39H,7-14H2,1-6H3.
What are the key properties of 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 746.63 g/mol, XLogP of 5.85, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[2-(3-methoxy-2-methyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 58445549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).