(E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one

C17H28O4 — CID 71663610

IUPAC(E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one
SMILESCCC(=O)/C=C/C[C@@H]1O[C@H](CC(=O)CC)C[C@H](O)C1(C)C
InChIInChI=1S/C17H28O4/c1-5-12(18)8-7-9-16-17(3,4)15(20)11-14(21-16)10-13(19)6-2/h7-8,14-16,20H,5-6,9-11H2,1-4H3/b8-7+/t14-,15+,16+/m1/s1
InChIKeyOZCYTVLGPYYUQI-JRSRBHBDSA-N
MW296.41 g/mol
LogP2.83
Rot. Bonds7

About (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one

(E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one (PubChem CID 71663610) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one
PubChem CID71663610
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one
SMILESCCC(=O)/C=C/C[C@@H]1O[C@H](CC(=O)CC)C[C@H](O)C1(C)C
InChIInChI=1S/C17H28O4/c1-5-12(18)8-7-9-16-17(3,4)15(20)11-14(21-16)10-13(19)6-2/h7-8,14-16,20H,5-6,9-11H2,1-4H3/b8-7+/t14-,15+,16+/m1/s1
InChIKeyOZCYTVLGPYYUQI-JRSRBHBDSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one with MolForge

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Related Compounds

(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
CID 5282031
3-Hydroxy-beta-damascone
CID 6420999
(2E,6E)-11-(hydroxymethyl)-10-methoxy-4,4,7-trimethylcycloundeca-2,6-dien-1-one
CID 145976313
(2E,6E,10R,11S)-11-(hydroxymethyl)-10-methoxy-4,4,7-trimethylcycloundeca-2,6-dien-1-one
CID 145978252
12-Ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 174243
(2E,6E,10S,11R)-11-(hydroxymethyl)-10-methoxy-4,4,7-trimethylcycloundeca-2,6-dien-1-one
CID 145973746
1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 92564
Neomethynolide
CID 12313199
Rhodostegone
CID 73334404
(E)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
CID 92254819
(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
CID 98100488
Acrl toxin I A
CID 134687257

Frequently Asked Questions

What is the IUPAC name of (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one?
The IUPAC name of (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one (CID 71663610) is (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one.
What is the SMILES notation for (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one?
The canonical SMILES for (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one is CCC(=O)/C=C/C[C@@H]1O[C@H](CC(=O)CC)C[C@H](O)C1(C)C.
What is the InChIKey of (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one?
The InChIKey is OZCYTVLGPYYUQI-JRSRBHBDSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-12(18)8-7-9-16-17(3,4)15(20)11-14(21-16)10-13(19)6-2/h7-8,14-16,20H,5-6,9-11H2,1-4H3/b8-7+/t14-,15+,16+/m1/s1.
What are the key properties of (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one?
(E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one has a molecular weight of 296.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one is sourced from PubChem (CID 71663610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).