(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one

C20H40O5Si — CID 134846360

IUPAC(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)[C@@H](O)[C@H](C)C(=O)[C@@H](O[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C20H40O5Si/c1-12-14-20(8,25-19(6,7)23-14)16(22)13(2)15(21)17(18(3,4)5)24-26(9,10)11/h13-14,16-17,22H,12H2,1-11H3/t13-,14-,16+,17-,20-/m1/s1
InChIKeyLKZIHSRBRUWSHQ-GOSKSRJBSA-N
MW388.62 g/mol
LogP4.14
Rot. Bonds7

About (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one

(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one (PubChem CID 134846360) has the molecular formula C20H40O5Si and a molecular weight of 388.62 g/mol. Its IUPAC name is (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one.

Molecular Properties

Compound Name(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one
PubChem CID134846360
Molecular FormulaC20H40O5Si
Molecular Weight388.62 g/mol
Exact Mass388.26
IUPAC Name(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one
SMILESCC[C@H]1OC(C)(C)O[C@@]1(C)[C@@H](O)[C@H](C)C(=O)[C@@H](O[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C20H40O5Si/c1-12-14-20(8,25-19(6,7)23-14)16(22)13(2)15(21)17(18(3,4)5)24-26(9,10)11/h13-14,16-17,22H,12H2,1-11H3/t13-,14-,16+,17-,20-/m1/s1
InChIKeyLKZIHSRBRUWSHQ-GOSKSRJBSA-N
XLogP4.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one with MolForge

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Related Compounds

methyl (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-oxononanoate
CID 23253343
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[5-[1-hydroxy-4-[5-[1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
CID 163053496
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
(1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol
CID 101062225
S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 11108989
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
CID 102064835
ethyl (4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11653401
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
2,2-dimethyl-6-trimethylsilyloxyheptane-3,5-dione
CID 23594314
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
[(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 54768208
methyl (E,4S)-5-[(4S,5R)-5-[(2S,3R)-2-hydroxy-3-methylpent-4-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 102127025

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one?
The IUPAC name of (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one (CID 134846360) is (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one.
What is the SMILES notation for (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one?
The canonical SMILES for (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one is CC[C@H]1OC(C)(C)O[C@@]1(C)[C@@H](O)[C@H](C)C(=O)[C@@H](O[Si](C)(C)C)C(C)(C)C.
What is the InChIKey of (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one?
The InChIKey is LKZIHSRBRUWSHQ-GOSKSRJBSA-N. The full InChI is InChI=1S/C20H40O5Si/c1-12-14-20(8,25-19(6,7)23-14)16(22)13(2)15(21)17(18(3,4)5)24-26(9,10)11/h13-14,16-17,22H,12H2,1-11H3/t13-,14-,16+,17-,20-/m1/s1.
What are the key properties of (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one?
(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one has a molecular weight of 388.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one is sourced from PubChem (CID 134846360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).