(3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid

C19H38O6Si — CID 10572505

IUPAC(3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid
SMILESCC(=O)O[C@@H](CCC[C@@](C)(O)CC(=O)O)C[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O6Si/c1-14(25-26(7,8)18(3,4)5)12-16(24-15(2)20)10-9-11-19(6,23)13-17(21)22/h14,16,23H,9-13H2,1-8H3,(H,21,22)/t14-,16+,19-/m1/s1
InChIKeyAXBSAWPJCRALBI-SIXWZSSISA-N
MW390.59 g/mol
LogP4.11
Rot. Bonds11

About (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid

(3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid (PubChem CID 10572505) has the molecular formula C19H38O6Si and a molecular weight of 390.59 g/mol. Its IUPAC name is (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid.

Molecular Properties

Compound Name(3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid
PubChem CID10572505
Molecular FormulaC19H38O6Si
Molecular Weight390.59 g/mol
Exact Mass390.24
IUPAC Name(3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid
SMILESCC(=O)O[C@@H](CCC[C@@](C)(O)CC(=O)O)C[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O6Si/c1-14(25-26(7,8)18(3,4)5)12-16(24-15(2)20)10-9-11-19(6,23)13-17(21)22/h14,16,23H,9-13H2,1-8H3,(H,21,22)/t14-,16+,19-/m1/s1
InChIKeyAXBSAWPJCRALBI-SIXWZSSISA-N
XLogP4.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl (2S,3R,7S,9R)-7-acetyloxy-2,3-dihydroxy-3-methyl-9-triethylsilyloxydecanoate
CID 46844205
acetic acid;6-[tert-butyl(dimethyl)silyl]oxyheptan-1-ol
CID 71401033
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
CID 11380641
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]undecan-6-one
CID 10598768
[6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate
CID 102354775
(5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 71354514
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 11149233
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4-methylheptan-3-ol
CID 154722181
3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 554645
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanal
CID 102285060

Frequently Asked Questions

What is the IUPAC name of (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid?
The IUPAC name of (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid (CID 10572505) is (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid.
What is the SMILES notation for (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid?
The canonical SMILES for (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid is CC(=O)O[C@@H](CCC[C@@](C)(O)CC(=O)O)C[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid?
The InChIKey is AXBSAWPJCRALBI-SIXWZSSISA-N. The full InChI is InChI=1S/C19H38O6Si/c1-14(25-26(7,8)18(3,4)5)12-16(24-15(2)20)10-9-11-19(6,23)13-17(21)22/h14,16,23H,9-13H2,1-8H3,(H,21,22)/t14-,16+,19-/m1/s1.
What are the key properties of (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid?
(3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid has a molecular weight of 390.59 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,9R)-7-acetyloxy-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyldecanoic acid is sourced from PubChem (CID 10572505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).