(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one

C18H36O4Si — CID 10882496

IUPAC(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one
SMILESCC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC1(C)OCCO1
InChIInChI=1S/C18H36O4Si/c1-14(9-10-18(6)20-11-12-21-18)16(13-15(2)19)22-23(7,8)17(3,4)5/h14,16H,9-13H2,1-8H3/t14-,16-/m0/s1
InChIKeyHTKIMPQJUQVIPR-HOCLYGCPSA-N
MW344.57 g/mol
LogP4.54
Rot. Bonds8

About (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one

(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one (PubChem CID 10882496) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one
PubChem CID10882496
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one
SMILESCC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC1(C)OCCO1
InChIInChI=1S/C18H36O4Si/c1-14(9-10-18(6)20-11-12-21-18)16(13-15(2)19)22-23(7,8)17(3,4)5/h14,16H,9-13H2,1-8H3/t14-,16-/m0/s1
InChIKeyHTKIMPQJUQVIPR-HOCLYGCPSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-2-tri(propan-2-yl)silyloxyhex-5-ynyl]oxolan-2-yl]acetate
CID 102150066
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675
3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
CID 134969856
methyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 134971262
(R)-4-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)hexan-3-one
CID 154731538
(2R)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-3-one
CID 59071259
(2R)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhexan-3-one
CID 159714620
2-[(2R,3S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 175882106
ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate
CID 10811853
2-[(2S,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxan-2-yl]acetaldehyde
CID 10907405
(2S,6R,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11072176

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one?
The IUPAC name of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one (CID 10882496) is (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one.
What is the SMILES notation for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one?
The canonical SMILES for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one is CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC1(C)OCCO1.
What is the InChIKey of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one?
The InChIKey is HTKIMPQJUQVIPR-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-14(9-10-18(6)20-11-12-21-18)16(13-15(2)19)22-23(7,8)17(3,4)5/h14,16H,9-13H2,1-8H3/t14-,16-/m0/s1.
What are the key properties of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one?
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one has a molecular weight of 344.57 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one is sourced from PubChem (CID 10882496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).