[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate

C58H55F51O10 — CID 122220055

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC/C=C/CCCCC(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)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)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C58H55F51O10/c1-25(110)115-24-29-30(116-26(2)111)31(117-27(3)112)32(118-28(4)113)33(119-29)114-23-15-7-5-6-10-16-34(21-22-37(63,64)40(69,70)43(75,76)46(81,82)49(87,88)52(93,94)55(99,100)58(107,108)109,17-11-8-13-19-35(59,60)38(65,66)41(71,72)44(77,78)47(83,84)50(89,90)53(95,96)56(101,102)103)18-12-9-14-20-36(61,62)39(67,68)42(73,74)45(79,80)48(85,86)51(91,92)54(97,98)57(104,105)106/h7,15,29-33H,5-6,8-14,16-24H2,1-4H3/b15-7+/t29-,30+,31+,32-,33-/m1/s1
InChIKeyDNRVTMHRJJJKMS-GYBZYJQQSA-N
MW1880.97 g/mol
LogP22.90
Rot. Bonds46

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 122220055) has the molecular formula C58H55F51O10 and a molecular weight of 1880.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate
PubChem CID122220055
Molecular FormulaC58H55F51O10
Molecular Weight1880.97 g/mol
Exact Mass1880.30
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC/C=C/CCCCC(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)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)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C58H55F51O10/c1-25(110)115-24-29-30(116-26(2)111)31(117-27(3)112)32(118-28(4)113)33(119-29)114-23-15-7-5-6-10-16-34(21-22-37(63,64)40(69,70)43(75,76)46(81,82)49(87,88)52(93,94)55(99,100)58(107,108)109,17-11-8-13-19-35(59,60)38(65,66)41(71,72)44(77,78)47(83,84)50(89,90)53(95,96)56(101,102)103)18-12-9-14-20-36(61,62)39(67,68)42(73,74)45(79,80)48(85,86)51(91,92)54(97,98)57(104,105)106/h7,15,29-33H,5-6,8-14,16-24H2,1-4H3/b15-7+/t29-,30+,31+,32-,33-/m1/s1
InChIKeyDNRVTMHRJJJKMS-GYBZYJQQSA-N
XLogP22.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001880.97
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate (CID 122220055) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC/C=C/CCCCC(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)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)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is DNRVTMHRJJJKMS-GYBZYJQQSA-N. The full InChI is InChI=1S/C58H55F51O10/c1-25(110)115-24-29-30(116-26(2)111)31(117-27(3)112)32(118-28(4)113)33(119-29)114-23-15-7-5-6-10-16-34(21-22-37(63,64)40(69,70)43(75,76)46(81,82)49(87,88)52(93,94)55(99,100)58(107,108)109,17-11-8-13-19-35(59,60)38(65,66)41(71,72)44(77,78)47(83,84)50(89,90)53(95,96)56(101,102)103)18-12-9-14-20-36(61,62)39(67,68)42(73,74)45(79,80)48(85,86)51(91,92)54(97,98)57(104,105)106/h7,15,29-33H,5-6,8-14,16-24H2,1-4H3/b15-7+/t29-,30+,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 1880.97 g/mol, XLogP of 22.90, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptadecafluoro-8-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-8-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)henicos-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122220055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).