(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid

C30H58O6Si — CID 59094716

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]12OCC[C@@H](C[C@H](OCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)O2
InChIInChI=1S/C30H58O6Si/c1-21(2)25-13-12-22(3)20-30(25)34-17-15-23(35-30)18-26(28(4,5)6)33-16-14-24(19-27(31)32)36-37(10,11)29(7,8)9/h21-26H,12-20H2,1-11H3,(H,31,32)/t22-,23+,24-,25+,26+,30+/m1/s1
InChIKeyYAUXRQPHNKJDDL-KHQBYDKFSA-N
MW542.87 g/mol
LogP7.66
Rot. Bonds11

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid (PubChem CID 59094716) has the molecular formula C30H58O6Si and a molecular weight of 542.87 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid
PubChem CID59094716
Molecular FormulaC30H58O6Si
Molecular Weight542.87 g/mol
Exact Mass542.40
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]12OCC[C@@H](C[C@H](OCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)O2
InChIInChI=1S/C30H58O6Si/c1-21(2)25-13-12-22(3)20-30(25)34-17-15-23(35-30)18-26(28(4,5)6)33-16-14-24(19-27(31)32)36-37(10,11)29(7,8)9/h21-26H,12-20H2,1-11H3,(H,31,32)/t22-,23+,24-,25+,26+,30+/m1/s1
InChIKeyYAUXRQPHNKJDDL-KHQBYDKFSA-N
XLogP7.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.87
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid (CID 59094716) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@@]12OCC[C@@H](C[C@H](OCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)O2.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid?
The InChIKey is YAUXRQPHNKJDDL-KHQBYDKFSA-N. The full InChI is InChI=1S/C30H58O6Si/c1-21(2)25-13-12-22(3)20-30(25)34-17-15-23(35-30)18-26(28(4,5)6)33-16-14-24(19-27(31)32)36-37(10,11)29(7,8)9/h21-26H,12-20H2,1-11H3,(H,31,32)/t22-,23+,24-,25+,26+,30+/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid has a molecular weight of 542.87 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-3,3-dimethyl-1-[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]butan-2-yl]oxypentanoic acid is sourced from PubChem (CID 59094716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).