(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-dienal

C17H21F3O4 — CID 100938585

IUPAC(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-dienal
SMILESCC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)/C=C/C(C)=C\C=O)OCCO2
InChIInChI=1S/C17H21F3O4/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/h4-7,10,22H,8-9,11H2,1-3H3/b6-4+,12-5-/t14-,16-/m1/s1
InChIKeyZEHVIZZRKFUJKO-LZILQXFHSA-N
MW346.35 g/mol
LogP3.08
Rot. Bonds3

About (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-dienal

(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-dienal (PubChem CID 100938585) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is (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-dienal.

Molecular Properties

Compound Name(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-dienal
PubChem CID100938585
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name(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-dienal
SMILESCC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)/C=C/C(C)=C\C=O)OCCO2
InChIInChI=1S/C17H21F3O4/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/h4-7,10,22H,8-9,11H2,1-3H3/b6-4+,12-5-/t14-,16-/m1/s1
InChIKeyZEHVIZZRKFUJKO-LZILQXFHSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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-dienal?
The IUPAC name of (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-dienal (CID 100938585) is (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-dienal.
What is the SMILES notation for (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-dienal?
The canonical SMILES for (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-dienal is CC1=CC2(C[C@@](C)(C(F)(F)F)[C@@]1(O)/C=C/C(C)=C\C=O)OCCO2.
What is the InChIKey of (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-dienal?
The InChIKey is ZEHVIZZRKFUJKO-LZILQXFHSA-N. The full InChI is InChI=1S/C17H21F3O4/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/h4-7,10,22H,8-9,11H2,1-3H3/b6-4+,12-5-/t14-,16-/m1/s1.
What are the key properties of (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-dienal?
(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-dienal has a molecular weight of 346.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-dienal is sourced from PubChem (CID 100938585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).