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

C35H70O5SiSn — CID 46211632

IUPAC(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
SMILESCCCC[Sn](/C=C/C[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)(CCCC)CCCC
InChIInChI=1S/C23H43O5Si.3C4H9.Sn/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;3*1-3-4-2;/h1,12,15-18,20-21H,13-14H2,2-11H3,(H,24,25);3*1,3-4H2,2H3;/t15-,16+,17-,18+,20+,21-;;;;/m0..../s1
InChIKeyYYOIJARIVXMORX-HLXOLMJWSA-N
MW717.74 g/mol
LogP10.61
Rot. Bonds19

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

(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid (PubChem CID 46211632) has the molecular formula C35H70O5SiSn and a molecular weight of 717.74 g/mol. Its IUPAC name is (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid.

Molecular Properties

Compound Name(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
PubChem CID46211632
Molecular FormulaC35H70O5SiSn
Molecular Weight717.74 g/mol
Exact Mass718.40
IUPAC Name(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
SMILESCCCC[Sn](/C=C/C[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)(CCCC)CCCC
InChIInChI=1S/C23H43O5Si.3C4H9.Sn/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;3*1-3-4-2;/h1,12,15-18,20-21H,13-14H2,2-11H3,(H,24,25);3*1,3-4H2,2H3;/t15-,16+,17-,18+,20+,21-;;;;/m0..../s1
InChIKeyYYOIJARIVXMORX-HLXOLMJWSA-N
XLogP10.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.74
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid?
The IUPAC name of (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid (CID 46211632) is (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid.
What is the SMILES notation for (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid?
The canonical SMILES for (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid is CCCC[Sn](/C=C/C[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)(CCCC)CCCC.
What is the InChIKey of (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid?
The InChIKey is YYOIJARIVXMORX-HLXOLMJWSA-N. The full InChI is InChI=1S/C23H43O5Si.3C4H9.Sn/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;3*1-3-4-2;/h1,12,15-18,20-21H,13-14H2,2-11H3,(H,24,25);3*1,3-4H2,2H3;/t15-,16+,17-,18+,20+,21-;;;;/m0..../s1.
What are the key properties of (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid?
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid has a molecular weight of 717.74 g/mol, XLogP of 10.61, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E,2S)-5-tributylstannylpent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid is sourced from PubChem (CID 46211632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).