(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one

C18H36O4Si — CID 10020412

IUPAC(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](OCOC)[C@H](C)CC(=O)[C@H]1C
InChIInChI=1S/C18H36O4Si/c1-8-23(9-2,10-3)22-18-14(5)16(19)11-13(4)17(15(18)6)21-12-20-7/h13-15,17-18H,8-12H2,1-7H3/t13-,14-,15+,17-,18-/m1/s1
InChIKeyIUGOZUURUWWUMS-DMHIMHRUSA-N
MW344.57 g/mol
LogP4.25
Rot. Bonds8

About (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one

(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one (PubChem CID 10020412) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one
PubChem CID10020412
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](OCOC)[C@H](C)CC(=O)[C@H]1C
InChIInChI=1S/C18H36O4Si/c1-8-23(9-2,10-3)22-18-14(5)16(19)11-13(4)17(15(18)6)21-12-20-7/h13-15,17-18H,8-12H2,1-7H3/t13-,14-,15+,17-,18-/m1/s1
InChIKeyIUGOZUURUWWUMS-DMHIMHRUSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one with MolForge

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Related Compounds

cis-(3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-(1-methoxypropoxy)cyclohexan-1-one
CID 89258133
(2S,3S,4S,5S,6S)-3-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxyheptanedial
CID 10089944
(2S,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one
CID 10338596
(2R,3R,4R,5S,6S,7S)-2-hydroxy-4-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxycycloheptan-1-one
CID 10473708
(2R,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
CID 10526482
(2S,5S,6S)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-[2-(1,3-dioxan-2-yl)ethyl]-5-methylcycloheptan-1-one
CID 10573748
(4R,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
CID 10592730
(6S,7S)-4,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)nonane-3,5-dione
CID 10969594
(6R,7S)-4,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)nonane-3,5-dione
CID 11024025
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,6-dimethylheptanal
CID 11174969
(2S,3R,4S,7S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[2-(1,3-dioxan-2-yl)ethyl]-2,4-dimethylcycloheptan-1-one
CID 11796712
2-[5-[1-[Tert-butyl(dimethyl)silyl]oxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-one
CID 14105470

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one?
The IUPAC name of (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one (CID 10020412) is (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one.
What is the SMILES notation for (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one?
The canonical SMILES for (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](OCOC)[C@H](C)CC(=O)[C@H]1C.
What is the InChIKey of (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one?
The InChIKey is IUGOZUURUWWUMS-DMHIMHRUSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-8-23(9-2,10-3)22-18-14(5)16(19)11-13(4)17(15(18)6)21-12-20-7/h13-15,17-18H,8-12H2,1-7H3/t13-,14-,15+,17-,18-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one?
(2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one has a molecular weight of 344.57 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyl-3-triethylsilyloxycycloheptan-1-one is sourced from PubChem (CID 10020412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).