(2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol

C16H17F3O2 — CID 139044958

IUPAC(2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol
SMILESC=C[C@H](c1ccccc1)[C@](O)(C1=COCCC1)C(F)(F)F
InChIInChI=1S/C16H17F3O2/c1-2-14(12-7-4-3-5-8-12)15(20,16(17,18)19)13-9-6-10-21-11-13/h2-5,7-8,11,14,20H,1,6,9-10H2/t14-,15-/m1/s1
InChIKeyKXWXHRRQLIHGGL-HUUCEWRRSA-N
MW298.30 g/mol
LogP3.94
Rot. Bonds4

About (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol

(2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol (PubChem CID 139044958) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol
PubChem CID139044958
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name(2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol
SMILESC=C[C@H](c1ccccc1)[C@](O)(C1=COCCC1)C(F)(F)F
InChIInChI=1S/C16H17F3O2/c1-2-14(12-7-4-3-5-8-12)15(20,16(17,18)19)13-9-6-10-21-11-13/h2-5,7-8,11,14,20H,1,6,9-10H2/t14-,15-/m1/s1
InChIKeyKXWXHRRQLIHGGL-HUUCEWRRSA-N
XLogP3.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
2-(3,4-dihydro-2H-pyran-5-yl)-2,2-difluoroacetic acid
CID 84717977
(3R,4R)-2,2,3-trimethyl-4-phenylhex-5-en-3-ol
CID 102279289
(2S,3R)-2-cyclopropyl-3-phenylpent-4-en-2-ol
CID 122546090
1,1,1-trichlorobut-3-en-2-ylbenzene
CID 71393559
(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene
CID 102528016
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 11370873
(2R,3R)-2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 134955660
2,2-difluoro-3-phenylbutanedial
CID 154371433
CID 147982953
CID 147982953
benzene;1-phenylprop-2-en-1-ol
CID 174884403

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol?
The IUPAC name of (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol (CID 139044958) is (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol.
What is the SMILES notation for (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol?
The canonical SMILES for (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol is C=C[C@H](c1ccccc1)[C@](O)(C1=COCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol?
The InChIKey is KXWXHRRQLIHGGL-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-2-14(12-7-4-3-5-8-12)15(20,16(17,18)19)13-9-6-10-21-11-13/h2-5,7-8,11,14,20H,1,6,9-10H2/t14-,15-/m1/s1.
What are the key properties of (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol?
(2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol has a molecular weight of 298.30 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol is sourced from PubChem (CID 139044958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).