(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol

C36H57NO4Si — CID 140700055

IUPAC(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol
SMILESC=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H57NO4Si/c1-12-27(3)33(41-34-29(5)32(37(10)11)23-28(4)40-34)36(9,38)24-26(2)25-39-42(35(6,7)8,30-19-15-13-16-20-30)31-21-17-14-18-22-31/h12-22,26-29,32-34,38H,1,23-25H2,2-11H3/t26-,27+,28-,29-,32+,33-,34?,36-/m1/s1
InChIKeyGZHJYCILZCTMPB-UINMMDQXSA-N
MW595.94 g/mol
LogP6.25
Rot. Bonds13

About (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol

(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol (PubChem CID 140700055) has the molecular formula C36H57NO4Si and a molecular weight of 595.94 g/mol. Its IUPAC name is (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol.

Molecular Properties

Compound Name(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol
PubChem CID140700055
Molecular FormulaC36H57NO4Si
Molecular Weight595.94 g/mol
Exact Mass595.41
IUPAC Name(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol
SMILESC=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H57NO4Si/c1-12-27(3)33(41-34-29(5)32(37(10)11)23-28(4)40-34)36(9,38)24-26(2)25-39-42(35(6,7)8,30-19-15-13-16-20-30)31-21-17-14-18-22-31/h12-22,26-29,32-34,38H,1,23-25H2,2-11H3/t26-,27+,28-,29-,32+,33-,34?,36-/m1/s1
InChIKeyGZHJYCILZCTMPB-UINMMDQXSA-N
XLogP6.25
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.94
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol?
The IUPAC name of (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol (CID 140700055) is (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol.
What is the SMILES notation for (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol?
The canonical SMILES for (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol is C=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol?
The InChIKey is GZHJYCILZCTMPB-UINMMDQXSA-N. The full InChI is InChI=1S/C36H57NO4Si/c1-12-27(3)33(41-34-29(5)32(37(10)11)23-28(4)40-34)36(9,38)24-26(2)25-39-42(35(6,7)8,30-19-15-13-16-20-30)31-21-17-14-18-22-31/h12-22,26-29,32-34,38H,1,23-25H2,2-11H3/t26-,27+,28-,29-,32+,33-,34?,36-/m1/s1.
What are the key properties of (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol?
(2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol has a molecular weight of 595.94 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[(3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2,4,6-trimethyloct-7-en-4-ol is sourced from PubChem (CID 140700055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).