(3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one

C31H54O6Si — CID 90320722

IUPAC(3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one
SMILESCCCCO[C@H]([C@H](O)C#C[C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@H](C)CC#C[C@H]1OC(=O)[C@H](C)[C@H]1OCCCC
InChIInChI=1S/C31H54O6Si/c1-11-14-21-34-28(26(32)20-19-25(13-3)37-38(9,10)31(6,7)8)23(4)17-16-18-27-29(35-22-15-12-2)24(5)30(33)36-27/h23-29,32H,11-15,17,21-22H2,1-10H3/t23-,24-,25-,26-,27-,28+,29-/m1/s1
InChIKeyQCJIITFHWMWNIZ-JSLGRRRXSA-N
MW550.85 g/mol
LogP6.11
Rot. Bonds14

About (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one

(3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one (PubChem CID 90320722) has the molecular formula C31H54O6Si and a molecular weight of 550.85 g/mol. Its IUPAC name is (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one
PubChem CID90320722
Molecular FormulaC31H54O6Si
Molecular Weight550.85 g/mol
Exact Mass550.37
IUPAC Name(3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one
SMILESCCCCO[C@H]([C@H](O)C#C[C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@H](C)CC#C[C@H]1OC(=O)[C@H](C)[C@H]1OCCCC
InChIInChI=1S/C31H54O6Si/c1-11-14-21-34-28(26(32)20-19-25(13-3)37-38(9,10)31(6,7)8)23(4)17-16-18-27-29(35-22-15-12-2)24(5)30(33)36-27/h23-29,32H,11-15,17,21-22H2,1-10H3/t23-,24-,25-,26-,27-,28+,29-/m1/s1
InChIKeyQCJIITFHWMWNIZ-JSLGRRRXSA-N
XLogP6.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one?
The IUPAC name of (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one (CID 90320722) is (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one is CCCCO[C@H]([C@H](O)C#C[C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@H](C)CC#C[C@H]1OC(=O)[C@H](C)[C@H]1OCCCC.
What is the InChIKey of (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one?
The InChIKey is QCJIITFHWMWNIZ-JSLGRRRXSA-N. The full InChI is InChI=1S/C31H54O6Si/c1-11-14-21-34-28(26(32)20-19-25(13-3)37-38(9,10)31(6,7)8)23(4)17-16-18-27-29(35-22-15-12-2)24(5)30(33)36-27/h23-29,32H,11-15,17,21-22H2,1-10H3/t23-,24-,25-,26-,27-,28+,29-/m1/s1.
What are the key properties of (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one?
(3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one has a molecular weight of 550.85 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-butoxy-5-[(4R,5S,6R,9R)-5-butoxy-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4-methylundeca-1,7-diynyl]-3-methyloxolan-2-one is sourced from PubChem (CID 90320722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).