(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid

C31H52O10Si — CID 102401623

IUPAC(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
SMILESC=C[C@H]1C/C(=C\C(=O)OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)O[Si](CC)(CC)CC)C[C@H](OC(C)=O)C2(C)C)O1
InChIInChI=1S/C31H52O10Si/c1-10-23-14-22(16-29(35)36-8)15-26(39-23)20-31(37-9)30(6,7)27(38-21(5)32)18-24(40-31)17-25(19-28(33)34)41-42(11-2,12-3)13-4/h10,16,23-27H,1,11-15,17-20H2,2-9H3,(H,33,34)/b22-16+/t23-,24+,25+,26-,27-,31-/m0/s1
InChIKeySILDCNRFMSUTBY-PZSLCSNDSA-N
MW612.83 g/mol
LogP5.55
Rot. Bonds15

About (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid

(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid (PubChem CID 102401623) has the molecular formula C31H52O10Si and a molecular weight of 612.83 g/mol. Its IUPAC name is (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
PubChem CID102401623
Molecular FormulaC31H52O10Si
Molecular Weight612.83 g/mol
Exact Mass612.33
IUPAC Name(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
SMILESC=C[C@H]1C/C(=C\C(=O)OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)O[Si](CC)(CC)CC)C[C@H](OC(C)=O)C2(C)C)O1
InChIInChI=1S/C31H52O10Si/c1-10-23-14-22(16-29(35)36-8)15-26(39-23)20-31(37-9)30(6,7)27(38-21(5)32)18-24(40-31)17-25(19-28(33)34)41-42(11-2,12-3)13-4/h10,16,23-27H,1,11-15,17-20H2,2-9H3,(H,33,34)/b22-16+/t23-,24+,25+,26-,27-,31-/m0/s1
InChIKeySILDCNRFMSUTBY-PZSLCSNDSA-N
XLogP5.55
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid?
The IUPAC name of (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid (CID 102401623) is (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid.
What is the SMILES notation for (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid?
The canonical SMILES for (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid is C=C[C@H]1C/C(=C\C(=O)OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O)O[Si](CC)(CC)CC)C[C@H](OC(C)=O)C2(C)C)O1.
What is the InChIKey of (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid?
The InChIKey is SILDCNRFMSUTBY-PZSLCSNDSA-N. The full InChI is InChI=1S/C31H52O10Si/c1-10-23-14-22(16-29(35)36-8)15-26(39-23)20-31(37-9)30(6,7)27(38-21(5)32)18-24(40-31)17-25(19-28(33)34)41-42(11-2,12-3)13-4/h10,16,23-27H,1,11-15,17-20H2,2-9H3,(H,33,34)/b22-16+/t23-,24+,25+,26-,27-,31-/m0/s1.
What are the key properties of (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid?
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid has a molecular weight of 612.83 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid is sourced from PubChem (CID 102401623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).