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

C26H50O6Si — CID 100915848

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](CCOCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C26H50O6Si/c1-19(2)23-10-9-20(3)18-26(23)30-16-13-21(31-26)11-14-29-15-12-22(17-24(27)28)32-33(7,8)25(4,5)6/h19-23H,9-18H2,1-8H3,(H,27,28)/t20-,21-,22-,23+,26?/m1/s1
InChIKeyRZNDPLMCNVHATN-ACLRMMIJSA-N
MW486.77 g/mol
LogP6.24
Rot. Bonds11

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

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid (PubChem CID 100915848) has the molecular formula C26H50O6Si and a molecular weight of 486.77 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid
PubChem CID100915848
Molecular FormulaC26H50O6Si
Molecular Weight486.77 g/mol
Exact Mass486.34
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](CCOCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C26H50O6Si/c1-19(2)23-10-9-20(3)18-26(23)30-16-13-21(31-26)11-14-29-15-12-22(17-24(27)28)32-33(7,8)25(4,5)6/h19-23H,9-18H2,1-8H3,(H,27,28)/t20-,21-,22-,23+,26?/m1/s1
InChIKeyRZNDPLMCNVHATN-ACLRMMIJSA-N
XLogP6.24
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid (CID 100915848) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid is CC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](CCOCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O2.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid?
The InChIKey is RZNDPLMCNVHATN-ACLRMMIJSA-N. The full InChI is InChI=1S/C26H50O6Si/c1-19(2)23-10-9-20(3)18-26(23)30-16-13-21(31-26)11-14-29-15-12-22(17-24(27)28)32-33(7,8)25(4,5)6/h19-23H,9-18H2,1-8H3,(H,27,28)/t20-,21-,22-,23+,26?/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid has a molecular weight of 486.77 g/mol, XLogP of 6.24, 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-[2-[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethoxy]pentanoic acid is sourced from PubChem (CID 100915848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).