(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C17H23F3O4 — CID 100938584

IUPAC(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)/C=C/C(C)=C\CO)OCCO2
InChIInChI=1S/C17H23F3O4/c1-12(5-7-21)4-6-16(22)13(2)10-15(23-8-9-24-15)11-14(16,3)17(18,19)20/h4-6,10,21-22H,7-9,11H2,1-3H3/b6-4+,12-5-/t14-,16-/m1/s1
InChIKeyCHHPLGYYEDHHJE-LZILQXFHSA-N
MW348.36 g/mol
LogP2.87
Rot. Bonds3

About (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol

(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 100938584) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID100938584
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)/C=C/C(C)=C\CO)OCCO2
InChIInChI=1S/C17H23F3O4/c1-12(5-7-21)4-6-16(22)13(2)10-15(23-8-9-24-15)11-14(16,3)17(18,19)20/h4-6,10,21-22H,7-9,11H2,1-3H3/b6-4+,12-5-/t14-,16-/m1/s1
InChIKeyCHHPLGYYEDHHJE-LZILQXFHSA-N
XLogP2.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol with MolForge

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Related Compounds

methyl (2Z,4E)-5-[(8R,9R)-8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 100938580
methyl (2Z,4E)-5-[(8R,9S)-8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 100938586
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 11048819
1'-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2'-methylspiro[1,3-dioxolane-2,4'-naphthalene]-1'-ol
CID 87741549
ethyl 5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate
CID 123152784
ethyl 5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 123803595
(1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 11470764
(4E)-3-methyl-5-(2,2,6-trimethyl-1-bicyclo[4.1.0]heptanyl)penta-2,4-dien-1-ol
CID 152779167
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
5-bromo-3-methylpenta-2,4-dien-1-ol
CID 138114565
(2Z,4E)-5-[(1S,6R)-6-(fluoromethyl)-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 10731592

Frequently Asked Questions

What is the IUPAC name of (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 100938584) is (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is CC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)/C=C/C(C)=C\CO)OCCO2.
What is the InChIKey of (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is CHHPLGYYEDHHJE-LZILQXFHSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-12(5-7-21)4-6-16(22)13(2)10-15(23-8-9-24-15)11-14(16,3)17(18,19)20/h4-6,10,21-22H,7-9,11H2,1-3H3/b6-4+,12-5-/t14-,16-/m1/s1.
What are the key properties of (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 348.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 100938584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).