[(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C32H41F3O7 — CID 11707001

IUPAC[(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-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@@H](O)CC1=C(C)C(=O)C(C)(O)O1
InChIInChI=1S/C32H41F3O7/c1-8-21(3)27(41-29(38)31(40-7,32(33,34)35)24-15-10-9-11-16-24)22(4)14-12-13-20(2)17-18-25(36)19-26-23(5)28(37)30(6,39)42-26/h8-16,22,25,27,36,39H,17-19H2,1-7H3/b14-12+,20-13+,21-8+/t22-,25-,27+,30?,31-/m1/s1
InChIKeyPTLLAWWXEYQHQQ-IOKJBVMPSA-N
MW594.67 g/mol
LogP6.22
Rot. Bonds13

About [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11707001) has the molecular formula C32H41F3O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11707001
Molecular FormulaC32H41F3O7
Molecular Weight594.67 g/mol
Exact Mass594.28
IUPAC Name[(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-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@@H](O)CC1=C(C)C(=O)C(C)(O)O1
InChIInChI=1S/C32H41F3O7/c1-8-21(3)27(41-29(38)31(40-7,32(33,34)35)24-15-10-9-11-16-24)22(4)14-12-13-20(2)17-18-25(36)19-26-23(5)28(37)30(6,39)42-26/h8-16,22,25,27,36,39H,17-19H2,1-7H3/b14-12+,20-13+,21-8+/t22-,25-,27+,30?,31-/m1/s1
InChIKeyPTLLAWWXEYQHQQ-IOKJBVMPSA-N
XLogP6.22
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11513403
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate
CID 10791171
[(1R,4E,8E,12R)-1,12-bis[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyl-12-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 24801071
[(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
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100956115
2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid
CID 70371881
ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
CID 118201375
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 54672168

Frequently Asked Questions

What is the IUPAC name of [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11707001) is [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-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@@H](O)CC1=C(C)C(=O)C(C)(O)O1.
What is the InChIKey of [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PTLLAWWXEYQHQQ-IOKJBVMPSA-N. The full InChI is InChI=1S/C32H41F3O7/c1-8-21(3)27(41-29(38)31(40-7,32(33,34)35)24-15-10-9-11-16-24)22(4)14-12-13-20(2)17-18-25(36)19-26-23(5)28(37)30(6,39)42-26/h8-16,22,25,27,36,39H,17-19H2,1-7H3/b14-12+,20-13+,21-8+/t22-,25-,27+,30?,31-/m1/s1.
What are the key properties of [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 594.67 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4R,5R,6E,8E,12R)-12-hydroxy-13-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-3,5,9-trimethyltrideca-2,6,8-trien-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11707001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).