ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate

C37H60O10Si — CID 10897767

About ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate

ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate (PubChem CID 10897767) has the molecular formula C37H60O10Si and a molecular weight of 692.96 g/mol. Its IUPAC name is ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate
• PubChem CID: 10897767
• Molecular Formula: C37H60O10Si
• Molecular Weight: 692.96 g/mol
• Exact Mass: 692.40
• IUPAC Name: ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate
• SMILES: CCOC(=O)C[C@H](O)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2C/C(=C\C(=O)OC)C[C@H](COCc3ccccc3)O2)(OC)O1
• InChI: InChI=1S/C37H60O10Si/c1-11-44-34(40)21-28(38)20-29-22-32(47-48(9,10)35(2,3)4)36(5,6)37(42-8,46-29)23-30-17-27(19-33(39)41-7)18-31(45-30)25-43-24-26-15-13-12-14-16-26/h12-16,19,28-32,38H,11,17-18,20-25H2,1-10H3/b27-19+/t28-,29-,30+,31-,32+,37+/m1/s1
• InChIKey: IRGZDUQMLABQLM-ZFLWCPSKSA-N
• XLogP: 6.49
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.96
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate?

The IUPAC name of ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate (CID 10897767) is ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate.

What is the SMILES notation for ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate?

The canonical SMILES for ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate is CCOC(=O)C[C@H](O)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@](C[C@@H]2C/C(=C\C(=O)OC)C[C@H](COCc3ccccc3)O2)(OC)O1.

What is the InChIKey of ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate?

The InChIKey is IRGZDUQMLABQLM-ZFLWCPSKSA-N. The full InChI is InChI=1S/C37H60O10Si/c1-11-44-34(40)21-28(38)20-29-22-32(47-48(9,10)35(2,3)4)36(5,6)37(42-8,46-29)23-30-17-27(19-33(39)41-7)18-31(45-30)25-43-24-26-15-13-12-14-16-26/h12-16,19,28-32,38H,11,17-18,20-25H2,1-10H3/b27-19+/t28-,29-,30+,31-,32+,37+/m1/s1.

What are the key properties of ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate?

ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate has a molecular weight of 692.96 g/mol, XLogP of 6.49, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 10897767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).