[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C30H33F3O6 — CID 166510709

IUPAC[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)/C=C/c5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C30H33F3O6/c1-16-11-22-27(37,25(16)36)14-19(15-34)12-21-24-26(3,4)28(24,13-17(2)29(21,22)38)39-23(35)10-7-18-5-8-20(9-6-18)30(31,32)33/h5-12,17,21-22,24,34,37-38H,13-15H2,1-4H3/b10-7+/t17-,21+,22-,24-,27-,28+,29-/m1/s1
InChIKeyDPOHIAWRNUJEBG-BVQPBZSGSA-N
MW546.58 g/mol
LogP4.24
Rot. Bonds4

About [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 166510709) has the molecular formula C30H33F3O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID166510709
Molecular FormulaC30H33F3O6
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)/C=C/c5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C30H33F3O6/c1-16-11-22-27(37,25(16)36)14-19(15-34)12-21-24-26(3,4)28(24,13-17(2)29(21,22)38)39-23(35)10-7-18-5-8-20(9-6-18)30(31,32)33/h5-12,17,21-22,24,34,37-38H,13-15H2,1-4H3/b10-7+/t17-,21+,22-,24-,27-,28+,29-/m1/s1
InChIKeyDPOHIAWRNUJEBG-BVQPBZSGSA-N
XLogP4.24
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 166510709) is [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)/C=C/c5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DPOHIAWRNUJEBG-BVQPBZSGSA-N. The full InChI is InChI=1S/C30H33F3O6/c1-16-11-22-27(37,25(16)36)14-19(15-34)12-21-24-26(3,4)28(24,13-17(2)29(21,22)38)39-23(35)10-7-18-5-8-20(9-6-18)30(31,32)33/h5-12,17,21-22,24,34,37-38H,13-15H2,1-4H3/b10-7+/t17-,21+,22-,24-,27-,28+,29-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 546.58 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 166510709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).