[(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C38H49F3O6 — CID 11490758

IUPAC[(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)[C@@H](C=C(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H49F3O6/c1-25(2)22-32(46-35(43)37(45-8,38(39,40)41)30-17-10-9-11-18-30)34(44-7)27(4)16-12-14-26(3)15-13-20-36(6)21-19-29-24-31(42)23-28(5)33(29)47-36/h9-11,15-18,22-24,32,34,42H,12-14,19-21H2,1-8H3/b26-15+,27-16+/t32-,34?,36-,37+/m1/s1
InChIKeyNPTUORBBNGHSCE-GUOGBPGRSA-N
MW658.80 g/mol
LogP9.23
Rot. Bonds14

About [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11490758) has the molecular formula C38H49F3O6 and a molecular weight of 658.80 g/mol. Its IUPAC name is [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11490758
Molecular FormulaC38H49F3O6
Molecular Weight658.80 g/mol
Exact Mass658.35
IUPAC Name[(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)[C@@H](C=C(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H49F3O6/c1-25(2)22-32(46-35(43)37(45-8,38(39,40)41)30-17-10-9-11-18-30)34(44-7)27(4)16-12-14-26(3)15-13-20-36(6)21-19-29-24-31(42)23-28(5)33(29)47-36/h9-11,15-18,22-24,32,34,42H,12-14,19-21H2,1-8H3/b26-15+,27-16+/t32-,34?,36-,37+/m1/s1
InChIKeyNPTUORBBNGHSCE-GUOGBPGRSA-N
XLogP9.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

(2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
CID 11430657
(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
CID 164609879
(2R)-2-[(3E,7E,11E,13R)-13-hydroxy-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
CID 102351627
(2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one
CID 126648142
(2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-N-[(3-methoxyphenyl)methyl]-2,6,10-trimethyltrideca-2,6,10-trienamide
CID 162652964
(2S)-6-methoxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene
CID 163010876
methyl 9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoate
CID 162893087
4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid
CID 67350936
(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one
CID 102351634
(2R)-6-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]peroxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 163185406
(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one
CID 24795936
2,6,8-trimethyl-2-[(3E,8E)-4,9,13-trimethyltetradeca-3,8,12-trienyl]-3,4-dihydrochromene
CID 176937160

Frequently Asked Questions

What is the IUPAC name of [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11490758) is [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)[C@@H](C=C(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is NPTUORBBNGHSCE-GUOGBPGRSA-N. The full InChI is InChI=1S/C38H49F3O6/c1-25(2)22-32(46-35(43)37(45-8,38(39,40)41)30-17-10-9-11-18-30)34(44-7)27(4)16-12-14-26(3)15-13-20-36(6)21-19-29-24-31(42)23-28(5)33(29)47-36/h9-11,15-18,22-24,32,34,42H,12-14,19-21H2,1-8H3/b26-15+,27-16+/t32-,34?,36-,37+/m1/s1.
What are the key properties of [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 658.80 g/mol, XLogP of 9.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-5-methoxy-2,6,10-trimethyltrideca-2,6,10-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11490758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).