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

C29H54O6Si — CID 11478035

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1)O2
InChIInChI=1S/C29H54O6Si/c1-20(2)26-13-12-21(3)19-29(26)32-15-14-24(34-29)16-22-10-9-11-23(33-22)17-25(18-27(30)31)35-36(7,8)28(4,5)6/h20-26H,9-19H2,1-8H3,(H,30,31)/t21-,22-,23+,24+,25-,26+,29?/m1/s1
InChIKeyKOEFMJSYDLJESL-FIAAWSRYSA-N
MW526.83 g/mol
LogP7.16
Rot. Bonds9

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

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid (PubChem CID 11478035) has the molecular formula C29H54O6Si and a molecular weight of 526.83 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
PubChem CID11478035
Molecular FormulaC29H54O6Si
Molecular Weight526.83 g/mol
Exact Mass526.37
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1)O2
InChIInChI=1S/C29H54O6Si/c1-20(2)26-13-12-21(3)19-29(26)32-15-14-24(34-29)16-22-10-9-11-23(33-22)17-25(18-27(30)31)35-36(7,8)28(4,5)6/h20-26H,9-19H2,1-8H3,(H,30,31)/t21-,22-,23+,24+,25-,26+,29?/m1/s1
InChIKeyKOEFMJSYDLJESL-FIAAWSRYSA-N
XLogP7.16
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.83
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid (CID 11478035) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid is CC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](C[C@H]1CCC[C@@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O1)O2.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
The InChIKey is KOEFMJSYDLJESL-FIAAWSRYSA-N. The full InChI is InChI=1S/C29H54O6Si/c1-20(2)26-13-12-21(3)19-29(26)32-15-14-24(34-29)16-22-10-9-11-23(33-22)17-25(18-27(30)31)35-36(7,8)28(4,5)6/h20-26H,9-19H2,1-8H3,(H,30,31)/t21-,22-,23+,24+,25-,26+,29?/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid has a molecular weight of 526.83 g/mol, XLogP of 7.16, 9 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-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid is sourced from PubChem (CID 11478035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).