[(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C35H43F3O6 — CID 53466989

IUPAC[(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC/C=C(\C)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C35H43F3O6/c1-10-24(4)31(44-33(40)34(42-9,35(36,37)38)28-17-12-11-13-18-28)25(5)21-23(3)16-14-15-22(2)19-20-29-26(6)30(39)27(7)32(41-8)43-29/h10-14,16-22,25,31H,15H2,1-9H3/b16-14+,20-19+,23-21+,24-10+/t22?,25-,31+,34-/m1/s1
InChIKeyDQNQTMSJRVBNJX-BJFNUWJFSA-N
MW616.72 g/mol
LogP8.43
Rot. Bonds13

About [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 53466989) has the molecular formula C35H43F3O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID53466989
Molecular FormulaC35H43F3O6
Molecular Weight616.72 g/mol
Exact Mass616.30
IUPAC Name[(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC/C=C(\C)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C35H43F3O6/c1-10-24(4)31(44-33(40)34(42-9,35(36,37)38)28-17-12-11-13-18-28)25(5)21-23(3)16-14-15-22(2)19-20-29-26(6)30(39)27(7)32(41-8)43-29/h10-14,16-22,25,31H,15H2,1-9H3/b16-14+,20-19+,23-21+,24-10+/t22?,25-,31+,34-/m1/s1
InChIKeyDQNQTMSJRVBNJX-BJFNUWJFSA-N
XLogP8.43
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 53466989) is [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C/C=C(\C)[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C.
What is the InChIKey of [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is DQNQTMSJRVBNJX-BJFNUWJFSA-N. The full InChI is InChI=1S/C35H43F3O6/c1-10-24(4)31(44-33(40)34(42-9,35(36,37)38)28-17-12-11-13-18-28)25(5)21-23(3)16-14-15-22(2)19-20-29-26(6)30(39)27(7)32(41-8)43-29/h10-14,16-22,25,31H,15H2,1-9H3/b16-14+,20-19+,23-21+,24-10+/t22?,25-,31+,34-/m1/s1.
What are the key properties of [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 616.72 g/mol, XLogP of 8.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4R,5R,6E,8E,12E)-13-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 53466989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).