3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate

C26H16F34O7 — CID 18391332

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H16F34O7/c27-11(28,13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)2-1-5(61)6(62)7(63)8(64)9(65)10(66)67-4-3-12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)60/h6-9,62-65H,1-4H2/t6-,7+,8+,9-/m0/s1
InChIKeyWVQRXAOVKFMPBA-KDXUFGMBSA-N
MW1086.34 g/mol
LogP8.73
Rot. Bonds23

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate (PubChem CID 18391332) has the molecular formula C26H16F34O7 and a molecular weight of 1086.34 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate
PubChem CID18391332
Molecular FormulaC26H16F34O7
Molecular Weight1086.34 g/mol
Exact Mass1086.04
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H16F34O7/c27-11(28,13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)2-1-5(61)6(62)7(63)8(64)9(65)10(66)67-4-3-12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)60/h6-9,62-65H,1-4H2/t6-,7+,8+,9-/m0/s1
InChIKeyWVQRXAOVKFMPBA-KDXUFGMBSA-N
XLogP8.73
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.34
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate (CID 18391332) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate is O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate?
The InChIKey is WVQRXAOVKFMPBA-KDXUFGMBSA-N. The full InChI is InChI=1S/C26H16F34O7/c27-11(28,13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)2-1-5(61)6(62)7(63)8(64)9(65)10(66)67-4-3-12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)60/h6-9,62-65H,1-4H2/t6-,7+,8+,9-/m0/s1.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate has a molecular weight of 1086.34 g/mol, XLogP of 8.73, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (2S,3R,4S,5R)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxohexadecanoate is sourced from PubChem (CID 18391332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).