(2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one

C68H84ClF3O14 — CID 159569295

IUPAC(2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
SMILESO=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(CCc2ccccc2)O1.O=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(COc2cccc(C(F)(F)F)c2)O1.O=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(COc2cccc(Cl)c2)O1
InChIInChI=1S/C23H27F3O5.C23H30O4.C22H27ClO5/c24-23(25,26)15-6-5-7-16(12-15)30-14-17-10-11-19-18(20(27)13-21(19)28)8-3-1-2-4-9-22(29)31-17;24-21-16-22(25)20-15-14-18(13-12-17-8-4-3-5-9-17)27-23(26)11-7-2-1-6-10-19(20)21;23-15-6-5-7-16(12-15)27-14-17-10-11-19-18(20(24)13-21(19)25)8-3-1-2-4-9-22(26)28-17/h1,3,5-7,10-12,17-21,27-28H,2,4,8-9,13-14H2;1,3-6,8-9,14-15,18-22,24-25H,2,7,10-13,16H2;1,3,5-7,10-12,17-21,24-25H,2,4,8-9,13-14H2/b3-1-,11-10+;6-1-,15-14+;3-1-,11-10+
InChIKeyMHPMHJCECDRWJX-NTLONDKRSA-N
MW1217.85 g/mol
LogP11.29
Rot. Bonds9

About (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one

(2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one (PubChem CID 159569295) has the molecular formula C68H84ClF3O14 and a molecular weight of 1217.85 g/mol. Its IUPAC name is (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one.

Molecular Properties

Compound Name(2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
PubChem CID159569295
Molecular FormulaC68H84ClF3O14
Molecular Weight1217.85 g/mol
Exact Mass1216.55
IUPAC Name(2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
SMILESO=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(CCc2ccccc2)O1.O=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(COc2cccc(C(F)(F)F)c2)O1.O=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(COc2cccc(Cl)c2)O1
InChIInChI=1S/C23H27F3O5.C23H30O4.C22H27ClO5/c24-23(25,26)15-6-5-7-16(12-15)30-14-17-10-11-19-18(20(27)13-21(19)28)8-3-1-2-4-9-22(29)31-17;24-21-16-22(25)20-15-14-18(13-12-17-8-4-3-5-9-17)27-23(26)11-7-2-1-6-10-19(20)21;23-15-6-5-7-16(12-15)27-14-17-10-11-19-18(20(24)13-21(19)25)8-3-1-2-4-9-22(26)28-17/h1,3,5-7,10-12,17-21,27-28H,2,4,8-9,13-14H2;1,3-6,8-9,14-15,18-22,24-25H,2,7,10-13,16H2;1,3,5-7,10-12,17-21,24-25H,2,4,8-9,13-14H2/b3-1-,11-10+;6-1-,15-14+;3-1-,11-10+
InChIKeyMHPMHJCECDRWJX-NTLONDKRSA-N
XLogP11.29
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.85
LogP ≤ 511.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The IUPAC name of (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one (CID 159569295) is (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one.
What is the SMILES notation for (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The canonical SMILES for (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one is O=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(CCc2ccccc2)O1.O=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(COc2cccc(C(F)(F)F)c2)O1.O=C1CCC/C=C\CC2C(O)CC(O)C2/C=C/C(COc2cccc(Cl)c2)O1.
What is the InChIKey of (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The InChIKey is MHPMHJCECDRWJX-NTLONDKRSA-N. The full InChI is InChI=1S/C23H27F3O5.C23H30O4.C22H27ClO5/c24-23(25,26)15-6-5-7-16(12-15)30-14-17-10-11-19-18(20(27)13-21(19)28)8-3-1-2-4-9-22(29)31-17;24-21-16-22(25)20-15-14-18(13-12-17-8-4-3-5-9-17)27-23(26)11-7-2-1-6-10-19(20)21;23-15-6-5-7-16(12-15)27-14-17-10-11-19-18(20(24)13-21(19)25)8-3-1-2-4-9-22(26)28-17/h1,3,5-7,10-12,17-21,27-28H,2,4,8-9,13-14H2;1,3-6,8-9,14-15,18-22,24-25H,2,7,10-13,16H2;1,3,5-7,10-12,17-21,24-25H,2,4,8-9,13-14H2/b3-1-,11-10+;6-1-,15-14+;3-1-,11-10+.
What are the key properties of (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
(2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one has a molecular weight of 1217.85 g/mol, XLogP of 11.29, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,10Z)-4-[(3-chlorophenoxy)methyl]-14,16-dihydroxy-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-(2-phenylethyl)-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one;(2E,10Z)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one is sourced from PubChem (CID 159569295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).