(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol

C39H72ClIO8Si2 — CID 11205239

About (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol

(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol (PubChem CID 11205239) has the molecular formula C39H72ClIO8Si2 and a molecular weight of 887.53 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol
• PubChem CID: 11205239
• Molecular Formula: C39H72ClIO8Si2
• Molecular Weight: 887.53 g/mol
• Exact Mass: 886.35
• IUPAC Name: (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol
• SMILES: C=C(Cl)/C=C/[C@@H](O)CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCI)O2)[C@H](C)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C39H72ClIO8Si2/c1-14-51(15-2,16-3)49-37(36-29(7)34(43)35(44)32(46-36)24-26(4)23-30(42)21-20-27(5)40)39(45-11)25-33(48-50(12,13)38(8,9)10)28(6)31(47-39)19-17-18-22-41/h20-21,28-37,42-44H,4-5,14-19,22-25H2,1-3,6-13H3/b21-20+/t28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,39+/m0/s1
• InChIKey: GBAFLTKIVKEAJE-JZNLEXAZSA-N
• XLogP: 9.27
• TPSA: 106.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.53
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol (CID 11205239) is (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol is C=C(Cl)/C=C/[C@@H](O)CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCI)O2)[C@H](C)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol?

The InChIKey is GBAFLTKIVKEAJE-JZNLEXAZSA-N. The full InChI is InChI=1S/C39H72ClIO8Si2/c1-14-51(15-2,16-3)49-37(36-29(7)34(43)35(44)32(46-36)24-26(4)23-30(42)21-20-27(5)40)39(45-11)25-33(48-50(12,13)38(8,9)10)28(6)31(47-39)19-17-18-22-41/h20-21,28-37,42-44H,4-5,14-19,22-25H2,1-3,6-13H3/b21-20+/t28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,39+/m0/s1.

What are the key properties of (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol?

(2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol has a molecular weight of 887.53 g/mol, XLogP of 9.27, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-2-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-5-methyloxane-3,4-diol is sourced from PubChem (CID 11205239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).