(E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one

C15H25FO3 — CID 16720974

IUPAC(E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one
SMILESC/C(=C\CF)CCC(=O)[C@@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C15H25FO3/c1-11(8-10-16)5-6-12(17)15(4)9-7-13(19-15)14(2,3)18/h8,13,18H,5-7,9-10H2,1-4H3/b11-8+/t13-,15-/m1/s1
InChIKeyHYTPDZZNTYRFAW-FQVLRVHISA-N
MW272.36 g/mol
LogP2.96
Rot. Bonds6

About (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one

(E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one (PubChem CID 16720974) has the molecular formula C15H25FO3 and a molecular weight of 272.36 g/mol. Its IUPAC name is (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one.

Molecular Properties

Compound Name(E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one
PubChem CID16720974
Molecular FormulaC15H25FO3
Molecular Weight272.36 g/mol
Exact Mass272.18
IUPAC Name(E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one
SMILESC/C(=C\CF)CCC(=O)[C@@]1(C)CC[C@H](C(C)(C)O)O1
InChIInChI=1S/C15H25FO3/c1-11(8-10-16)5-6-12(17)15(4)9-7-13(19-15)14(2,3)18/h8,13,18H,5-7,9-10H2,1-4H3/b11-8+/t13-,15-/m1/s1
InChIKeyHYTPDZZNTYRFAW-FQVLRVHISA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635
[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
CID 162857234
30-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol
CID 3035758
ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 102319360
ethyl (E,6S)-6-hydroxy-6-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 16720975
(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol
CID 95224359
[(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
2-[5-(2-iminoethyl)-5-methyloxolan-2-yl]propan-2-ol
CID 123772193
6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol
CID 163141187
(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
CID 122203829

Frequently Asked Questions

What is the IUPAC name of (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one?
The IUPAC name of (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one (CID 16720974) is (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one.
What is the SMILES notation for (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one?
The canonical SMILES for (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one is C/C(=C\CF)CCC(=O)[C@@]1(C)CC[C@H](C(C)(C)O)O1.
What is the InChIKey of (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one?
The InChIKey is HYTPDZZNTYRFAW-FQVLRVHISA-N. The full InChI is InChI=1S/C15H25FO3/c1-11(8-10-16)5-6-12(17)15(4)9-7-13(19-15)14(2,3)18/h8,13,18H,5-7,9-10H2,1-4H3/b11-8+/t13-,15-/m1/s1.
What are the key properties of (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one?
(E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one has a molecular weight of 272.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-fluoro-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-one is sourced from PubChem (CID 16720974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).