(2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid

C32H62O8Si2 — CID 25137605

IUPAC(2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@](C)([C@@H](O)[C@@H](C)C(=O)O)O[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H62O8Si2/c1-14-18-19-25(39-41(12,13)31(8,9)10)20-21-26(33)37-27-22(5)29(40-42(15-2,16-3)17-4)32(11,38-24(27)7)28(34)23(6)30(35)36/h20-25,27-29,34H,14-19H2,1-13H3,(H,35,36)/b21-20+/t22-,23-,24+,25+,27-,28+,29+,32-/m1/s1
InChIKeyNIQLXEIVQYWDQN-XULMHMJCSA-N
MW631.01 g/mol
LogP7.32
Rot. Bonds16

About (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid

(2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 25137605) has the molecular formula C32H62O8Si2 and a molecular weight of 631.01 g/mol. Its IUPAC name is (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid
PubChem CID25137605
Molecular FormulaC32H62O8Si2
Molecular Weight631.01 g/mol
Exact Mass630.40
IUPAC Name(2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@](C)([C@@H](O)[C@@H](C)C(=O)O)O[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H62O8Si2/c1-14-18-19-25(39-41(12,13)31(8,9)10)20-21-26(33)37-27-22(5)29(40-42(15-2,16-3)17-4)32(11,38-24(27)7)28(34)23(6)30(35)36/h20-25,27-29,34H,14-19H2,1-13H3,(H,35,36)/b21-20+/t22-,23-,24+,25+,27-,28+,29+,32-/m1/s1
InChIKeyNIQLXEIVQYWDQN-XULMHMJCSA-N
XLogP7.32
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.01
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid (CID 25137605) is (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid is CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@](C)([C@@H](O)[C@@H](C)C(=O)O)O[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is NIQLXEIVQYWDQN-XULMHMJCSA-N. The full InChI is InChI=1S/C32H62O8Si2/c1-14-18-19-25(39-41(12,13)31(8,9)10)20-21-26(33)37-27-22(5)29(40-42(15-2,16-3)17-4)32(11,38-24(27)7)28(34)23(6)30(35)36/h20-25,27-29,34H,14-19H2,1-13H3,(H,35,36)/b21-20+/t22-,23-,24+,25+,27-,28+,29+,32-/m1/s1.
What are the key properties of (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid?
(2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 631.01 g/mol, XLogP of 7.32, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2R,3S,4R,5R,6S)-5-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 25137605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).