(1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane

C21H27FO4 — CID 44576228

IUPAC(1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESC[C@H]1[C@@H](Oc2ccc(F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIInChI=1S/C21H27FO4/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18+,19-,20+,21-/m1/s1
InChIKeyZYKMTDJLVLDTLW-DLJUDYGDSA-N
MW362.44 g/mol
LogP4.48
Rot. Bonds2

About (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane

(1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (PubChem CID 44576228) has the molecular formula C21H27FO4 and a molecular weight of 362.44 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
PubChem CID44576228
Molecular FormulaC21H27FO4
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name(1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESC[C@H]1[C@@H](Oc2ccc(F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIInChI=1S/C21H27FO4/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18+,19-,20+,21-/m1/s1
InChIKeyZYKMTDJLVLDTLW-DLJUDYGDSA-N
XLogP4.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane with MolForge

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Related Compounds

(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10215844
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10960578
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11133359
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427691
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-bromophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 44576227
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73346826
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73346827
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73348340
(1S,4S,5R,8S,9R,10R,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73348341
methyl 2-[4-[[(1S,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetate
CID 73352738
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73354374

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (CID 44576228) is (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is C[C@H]1[C@@H](Oc2ccc(F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3.
What is the InChIKey of (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The InChIKey is ZYKMTDJLVLDTLW-DLJUDYGDSA-N. The full InChI is InChI=1S/C21H27FO4/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18+,19-,20+,21-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
(1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane has a molecular weight of 362.44 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is sourced from PubChem (CID 44576228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).