(14R,15R)-14-(4-methoxyphenyl)-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

C38H25F3O5 — CID 102244539

IUPAC(14R,15R)-14-(4-methoxyphenyl)-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
SMILESCOc1ccc([C@@H]2C(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC(=O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C38H25F3O5/c1-44-27-18-12-25(13-19-27)33-32(24-10-16-26(17-11-24)38(39,40)41)36(42)45-30-20-14-22-6-2-4-8-28(22)34(30)35-29-9-5-3-7-23(29)15-21-31(35)46-37(33)43/h2-21,32-33H,1H3/t32-,33-/m0/s1
InChIKeyACVDIHLJLHHRBV-LQJZCPKCSA-N
MW618.61 g/mol
LogP9.08
Rot. Bonds3

About (14R,15R)-14-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 102244539) has the molecular formula C38H25F3O5 and a molecular weight of 618.61 g/mol. Its IUPAC name is (14R,15R)-14-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 CID102244539
Molecular FormulaC38H25F3O5
Molecular Weight618.61 g/mol
Exact Mass618.17
IUPAC Name(14R,15R)-14-(4-methoxyphenyl)-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
SMILESCOc1ccc([C@@H]2C(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC(=O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C38H25F3O5/c1-44-27-18-12-25(13-19-27)33-32(24-10-16-26(17-11-24)38(39,40)41)36(42)45-30-20-14-22-6-2-4-8-28(22)34(30)35-29-9-5-3-7-23(29)15-21-31(35)46-37(33)43/h2-21,32-33H,1H3/t32-,33-/m0/s1
InChIKeyACVDIHLJLHHRBV-LQJZCPKCSA-N
XLogP9.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (14R,15R)-14-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 102244539) is (14R,15R)-14-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 COc1ccc([C@@H]2C(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC(=O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (14R,15R)-14-(4-methoxyphenyl)-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 ACVDIHLJLHHRBV-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H25F3O5/c1-44-27-18-12-25(13-19-27)33-32(24-10-16-26(17-11-24)38(39,40)41)36(42)45-30-20-14-22-6-2-4-8-28(22)34(30)35-29-9-5-3-7-23(29)15-21-31(35)46-37(33)43/h2-21,32-33H,1H3/t32-,33-/m0/s1.
What are the key properties of (14R,15R)-14-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 618.61 g/mol, XLogP of 9.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,15R)-14-(4-methoxyphenyl)-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 102244539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).