(14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione

C37H23F3O4 — CID 102244537

IUPAC(14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
SMILESO=C1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C37H23F3O4/c38-37(39,40)26-18-14-25(15-19-26)32-31(24-10-2-1-3-11-24)35(41)43-29-20-16-22-8-4-6-12-27(22)33(29)34-28-13-7-5-9-23(28)17-21-30(34)44-36(32)42/h1-21,31-32H/t31-,32-/m0/s1
InChIKeyYTWWUZRTYRDLDY-ACHIHNKUSA-N
MW588.58 g/mol
LogP9.07
Rot. Bonds2

About (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione

(14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione (PubChem CID 102244537) has the molecular formula C37H23F3O4 and a molecular weight of 588.58 g/mol. Its IUPAC name is (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione.

Molecular Properties

Compound Name(14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
PubChem CID102244537
Molecular FormulaC37H23F3O4
Molecular Weight588.58 g/mol
Exact Mass588.15
IUPAC Name(14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
SMILESO=C1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C37H23F3O4/c38-37(39,40)26-18-14-25(15-19-26)32-31(24-10-2-1-3-11-24)35(41)43-29-20-16-22-8-4-6-12-27(22)33(29)34-28-13-7-5-9-23(28)17-21-30(34)44-36(32)42/h1-21,31-32H/t31-,32-/m0/s1
InChIKeyYTWWUZRTYRDLDY-ACHIHNKUSA-N
XLogP9.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione?
The IUPAC name of (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione (CID 102244537) is (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione.
What is the SMILES notation for (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione?
The canonical SMILES for (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione is O=C1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione?
The InChIKey is YTWWUZRTYRDLDY-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H23F3O4/c38-37(39,40)26-18-14-25(15-19-26)32-31(24-10-2-1-3-11-24)35(41)43-29-20-16-22-8-4-6-12-27(22)33(29)34-28-13-7-5-9-23(28)17-21-30(34)44-36(32)42/h1-21,31-32H/t31-,32-/m0/s1.
What are the key properties of (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione?
(14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione has a molecular weight of 588.58 g/mol, XLogP of 9.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione is sourced from PubChem (CID 102244537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).