(1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C40H54F4O8 — CID 171357885

IUPAC(1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](CC(F)(F)c2ccc(C(F)(F)C[C@H]3O[C@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H54F4O8/c1-21-7-13-29-23(3)31(45-33-39(29)27(21)15-17-35(5,47-33)49-51-39)19-37(41,42)25-9-11-26(12-10-25)38(43,44)20-32-24(4)30-14-8-22(2)28-16-18-36(6)48-34(46-32)40(28,30)52-50-36/h9-12,21-24,27-34H,7-8,13-20H2,1-6H3/t21-,22-,23-,24-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,39-,40-/m1/s1
InChIKeyRRYKOFHDHCMNFK-PFNHZGFRSA-N
MW738.86 g/mol
LogP9.15
Rot. Bonds6

About (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 171357885) has the molecular formula C40H54F4O8 and a molecular weight of 738.86 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID171357885
Molecular FormulaC40H54F4O8
Molecular Weight738.86 g/mol
Exact Mass738.38
IUPAC Name(1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](CC(F)(F)c2ccc(C(F)(F)C[C@H]3O[C@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H54F4O8/c1-21-7-13-29-23(3)31(45-33-39(29)27(21)15-17-35(5,47-33)49-51-39)19-37(41,42)25-9-11-26(12-10-25)38(43,44)20-32-24(4)30-14-8-22(2)28-16-18-36(6)48-34(46-32)40(28,30)52-50-36/h9-12,21-24,27-34H,7-8,13-20H2,1-6H3/t21-,22-,23-,24-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,39-,40-/m1/s1
InChIKeyRRYKOFHDHCMNFK-PFNHZGFRSA-N
XLogP9.15
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.86
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Related Compounds

(1R,4S,5R,8S,9R,10R,12R,13R)-10-(2,2-difluoropropyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10450320
1-[4-(trifluoromethyl)phenyl]-4-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
CID 171358460
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10881394
(1S,5R,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10448944
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(3-methylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164938700
(2S)-1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propan-2-ol
CID 10830002
1-phenyl-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone
CID 11079571
3-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[4-[2-[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]phenyl]propan-1-one
CID 171342655
methyl 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl]sulfanylbenzoate
CID 11136479
1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol
CID 16659269
(1R,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 158180461
(5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 140718359

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 171357885) is (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](CC(F)(F)c2ccc(C(F)(F)C[C@H]3O[C@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is RRYKOFHDHCMNFK-PFNHZGFRSA-N. The full InChI is InChI=1S/C40H54F4O8/c1-21-7-13-29-23(3)31(45-33-39(29)27(21)15-17-35(5,47-33)49-51-39)19-37(41,42)25-9-11-26(12-10-25)38(43,44)20-32-24(4)30-14-8-22(2)28-16-18-36(6)48-34(46-32)40(28,30)52-50-36/h9-12,21-24,27-34H,7-8,13-20H2,1-6H3/t21-,22-,23-,24-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,39-,40-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 738.86 g/mol, XLogP of 9.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12S,13R)-10-[2-[4-[1,1-difluoro-2-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-2,2-difluoroethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 171357885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).