2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate

C15H28O8Si — CID 134930480

IUPAC2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1C(=O)OCOCC[Si](C)(C)C
InChIInChI=1S/C15H28O8Si/c1-9(16)23-14-10(7-11(17)12(18)13(14)19)15(20)22-8-21-5-6-24(2,3)4/h10-14,17-19H,5-8H2,1-4H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyMCWAIZJRENISLL-NDKCEZKHSA-N
MW364.47 g/mol
LogP-0.12
Rot. Bonds7

About 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate

2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate (PubChem CID 134930480) has the molecular formula C15H28O8Si and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID134930480
Molecular FormulaC15H28O8Si
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1C(=O)OCOCC[Si](C)(C)C
InChIInChI=1S/C15H28O8Si/c1-9(16)23-14-10(7-11(17)12(18)13(14)19)15(20)22-8-21-5-6-24(2,3)4/h10-14,17-19H,5-8H2,1-4H3/t10-,11+,12-,13-,14-/m0/s1
InChIKeyMCWAIZJRENISLL-NDKCEZKHSA-N
XLogP-0.12
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6S,7S,8R)-7,8-dihydroxy-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 11299578
cis-(2S,3R)-2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxycyclohexane-1-carboxylic acid
CID 58241250
cis-2-trimethylsilylethyl (3S,4R)-3,4-dihydroxycyclohexane-1-carboxylate
CID 59001144
(2S,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 59172455
2,3,4-Trihydroxy-5-methoxycyclohexane-1-carboxylic acid
CID 59784046
methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912934
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
(2R,3R,4R,5R)-2,3,5-trihydroxy-4-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyheptanoic acid
CID 68365651
(2R,3S,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 70922990
trans-(2R,5R)-5-acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 70923093
2-Trimethylsilylethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 71123702
5-Acetyloxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 72237453

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate?
The IUPAC name of 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate (CID 134930480) is 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1C(=O)OCOCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate?
The InChIKey is MCWAIZJRENISLL-NDKCEZKHSA-N. The full InChI is InChI=1S/C15H28O8Si/c1-9(16)23-14-10(7-11(17)12(18)13(14)19)15(20)22-8-21-5-6-24(2,3)4/h10-14,17-19H,5-8H2,1-4H3/t10-,11+,12-,13-,14-/m0/s1.
What are the key properties of 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate?
2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate has a molecular weight of 364.47 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 134930480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).