(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one

C17H28O4S2 — CID 139260466

IUPAC(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one
SMILESCO[C@@H](C1SCCCS1)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/C(C)C
InChIInChI=1S/C17H28O4S2/c1-11(2)7-8-12(18)13-14(21-17(3,4)20-13)15(19-5)16-22-9-6-10-23-16/h7-8,11,13-16H,6,9-10H2,1-5H3/b8-7+/t13-,14+,15+/m0/s1
InChIKeyKXGVGNJVPWTTPY-HKJFTIBCSA-N
MW360.54 g/mol
LogP3.50
Rot. Bonds6

About (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one

(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one (PubChem CID 139260466) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one
PubChem CID139260466
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one
SMILESCO[C@@H](C1SCCCS1)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/C(C)C
InChIInChI=1S/C17H28O4S2/c1-11(2)7-8-12(18)13-14(21-17(3,4)20-13)15(19-5)16-22-9-6-10-23-16/h7-8,11,13-16H,6,9-10H2,1-5H3/b8-7+/t13-,14+,15+/m0/s1
InChIKeyKXGVGNJVPWTTPY-HKJFTIBCSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
CID 139260468
(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 139260459
(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
CID 13288666
(1R)-1-[(4R,5R)-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10404886
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
(E)-3-(dimethylamino)-1-[(4R,5R)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 54754006
(4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane
CID 101077812
[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
CID 14290522
(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
CID 102223369
(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 164675424
tert-butyl-[[(4R,5S,6R)-6-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
CID 11421408
(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 124541778

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one (CID 139260466) is (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one is CO[C@@H](C1SCCCS1)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/C(C)C.
What is the InChIKey of (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one?
The InChIKey is KXGVGNJVPWTTPY-HKJFTIBCSA-N. The full InChI is InChI=1S/C17H28O4S2/c1-11(2)7-8-12(18)13-14(21-17(3,4)20-13)15(19-5)16-22-9-6-10-23-16/h7-8,11,13-16H,6,9-10H2,1-5H3/b8-7+/t13-,14+,15+/m0/s1.
What are the key properties of (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one?
(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one has a molecular weight of 360.54 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one is sourced from PubChem (CID 139260466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).