(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid

C23H44O5Si — CID 101484701

IUPAC(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
SMILESC=CC[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C23H44O5Si/c1-12-13-15(2)20-17(4)21(27-23(8,9)26-20)16(3)18(14-19(24)25)28-29(10,11)22(5,6)7/h12,15-18,20-21H,1,13-14H2,2-11H3,(H,24,25)/t15-,16-,17-,18+,20+,21-/m0/s1
InChIKeyHCNZRDLUPZHERQ-XUJUZBCESA-N
MW428.69 g/mol
LogP5.86
Rot. Bonds9

About (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid

(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid (PubChem CID 101484701) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid.

Molecular Properties

Compound Name(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
PubChem CID101484701
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
SMILESC=CC[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C23H44O5Si/c1-12-13-15(2)20-17(4)21(27-23(8,9)26-20)16(3)18(14-19(24)25)28-29(10,11)22(5,6)7/h12,15-18,20-21H,1,13-14H2,2-11H3,(H,24,25)/t15-,16-,17-,18+,20+,21-/m0/s1
InChIKeyHCNZRDLUPZHERQ-XUJUZBCESA-N
XLogP5.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid?
The IUPAC name of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid (CID 101484701) is (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid.
What is the SMILES notation for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid?
The canonical SMILES for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid is C=CC[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid?
The InChIKey is HCNZRDLUPZHERQ-XUJUZBCESA-N. The full InChI is InChI=1S/C23H44O5Si/c1-12-13-15(2)20-17(4)21(27-23(8,9)26-20)16(3)18(14-19(24)25)28-29(10,11)22(5,6)7/h12,15-18,20-21H,1,13-14H2,2-11H3,(H,24,25)/t15-,16-,17-,18+,20+,21-/m0/s1.
What are the key properties of (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid?
(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid has a molecular weight of 428.69 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid is sourced from PubChem (CID 101484701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).