(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene

C23H27F3O5 — CID 11385142

IUPAC(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
SMILESC[C@@H]1CC[C@H]2C(COCc3ccccc3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C23H27F3O5/c1-14-8-9-18-16(13-27-12-15-6-4-3-5-7-15)19(23(24,25)26)28-20-22(18)17(14)10-11-21(2,29-20)30-31-22/h3-7,14,17-18,20H,8-13H2,1-2H3/t14-,17+,18+,20-,21+,22-/m1/s1
InChIKeyKJFLXSMMBMBJOK-VGWZZGAZSA-N
MW440.46 g/mol
LogP5.27
Rot. Bonds4

About (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene

(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene (PubChem CID 11385142) has the molecular formula C23H27F3O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene.

Molecular Properties

Compound Name(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
PubChem CID11385142
Molecular FormulaC23H27F3O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
SMILESC[C@@H]1CC[C@H]2C(COCc3ccccc3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C23H27F3O5/c1-14-8-9-18-16(13-27-12-15-6-4-3-5-7-15)19(23(24,25)26)28-20-22(18)17(14)10-11-21(2,29-20)30-31-22/h3-7,14,17-18,20H,8-13H2,1-2H3/t14-,17+,18+,20-,21+,22-/m1/s1
InChIKeyKJFLXSMMBMBJOK-VGWZZGAZSA-N
XLogP5.27
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?
The IUPAC name of (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene (CID 11385142) is (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene.
What is the SMILES notation for (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?
The canonical SMILES for (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene is C[C@@H]1CC[C@H]2C(COCc3ccccc3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?
The InChIKey is KJFLXSMMBMBJOK-VGWZZGAZSA-N. The full InChI is InChI=1S/C23H27F3O5/c1-14-8-9-18-16(13-27-12-15-6-4-3-5-7-15)19(23(24,25)26)28-20-22(18)17(14)10-11-21(2,29-20)30-31-22/h3-7,14,17-18,20H,8-13H2,1-2H3/t14-,17+,18+,20-,21+,22-/m1/s1.
What are the key properties of (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?
(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene has a molecular weight of 440.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene is sourced from PubChem (CID 11385142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).