(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol

C45H89ClO9Si4 — CID 11286052

IUPAC(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol
SMILESC=C(Cl)/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](C)(C)C)[C@@]2(OC)C[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](CCCCO)O2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](CC)(CC)CC
InChIInChI=1S/C45H89ClO9Si4/c1-20-59(21-2,22-3)52-36(27-26-33(5)46)29-32(4)30-38-40(48)41(54-58(18,19)44(8,9)10)35(7)42(50-38)43(55-57(15,16)17)45(49-11)31-39(53-56(12,13)14)34(6)37(51-45)25-23-24-28-47/h26-27,34-43,47-48H,4-5,20-25,28-31H2,1-3,6-19H3/b27-26+/t34-,35+,36+,37+,38+,39-,40+,41+,42+,43-,45+/m0/s1
InChIKeyHPWMEFFAXZWSAA-VJULXFNRSA-N
MW921.99 g/mol
LogP11.55
Rot. Bonds24

About (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol

(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol (PubChem CID 11286052) has the molecular formula C45H89ClO9Si4 and a molecular weight of 921.99 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol
PubChem CID11286052
Molecular FormulaC45H89ClO9Si4
Molecular Weight921.99 g/mol
Exact Mass920.53
IUPAC Name(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol
SMILESC=C(Cl)/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](C)(C)C)[C@@]2(OC)C[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](CCCCO)O2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](CC)(CC)CC
InChIInChI=1S/C45H89ClO9Si4/c1-20-59(21-2,22-3)52-36(27-26-33(5)46)29-32(4)30-38-40(48)41(54-58(18,19)44(8,9)10)35(7)42(50-38)43(55-57(15,16)17)45(49-11)31-39(53-56(12,13)14)34(6)37(51-45)25-23-24-28-47/h26-27,34-43,47-48H,4-5,20-25,28-31H2,1-3,6-19H3/b27-26+/t34-,35+,36+,37+,38+,39-,40+,41+,42+,43-,45+/m0/s1
InChIKeyHPWMEFFAXZWSAA-VJULXFNRSA-N
XLogP11.55
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.99
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol (CID 11286052) is (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol is C=C(Cl)/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](C)(C)C)[C@@]2(OC)C[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](CCCCO)O2)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](CC)(CC)CC.
What is the InChIKey of (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol?
The InChIKey is HPWMEFFAXZWSAA-VJULXFNRSA-N. The full InChI is InChI=1S/C45H89ClO9Si4/c1-20-59(21-2,22-3)52-36(27-26-33(5)46)29-32(4)30-38-40(48)41(54-58(18,19)44(8,9)10)35(7)42(50-38)43(55-57(15,16)17)45(49-11)31-39(53-56(12,13)14)34(6)37(51-45)25-23-24-28-47/h26-27,34-43,47-48H,4-5,20-25,28-31H2,1-3,6-19H3/b27-26+/t34-,35+,36+,37+,38+,39-,40+,41+,42+,43-,45+/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol?
(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol has a molecular weight of 921.99 g/mol, XLogP of 11.55, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5E)-7-chloro-2-methylidene-4-triethylsilyloxyocta-5,7-dienyl]-6-[(S)-[(2R,4S,5S,6R)-6-(4-hydroxybutyl)-2-methoxy-5-methyl-4-trimethylsilyloxyoxan-2-yl]-trimethylsilyloxymethyl]-5-methyloxan-3-ol is sourced from PubChem (CID 11286052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).