2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol

C27H45N3O3Si — CID 23788518

IUPAC2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol
SMILESCCCCCCC[C@@H]1O[C@H](CCn2cc(CCO)nn2)[C@@H]([Si](C)(C)c2ccc(OC)cc2)[C@@H]1C
InChIInChI=1S/C27H45N3O3Si/c1-6-7-8-9-10-11-25-21(2)27(34(4,5)24-14-12-23(32-3)13-15-24)26(33-25)16-18-30-20-22(17-19-31)28-29-30/h12-15,20-21,25-27,31H,6-11,16-19H2,1-5H3/t21-,25+,26-,27+/m1/s1
InChIKeyVTQNELIRXKHZPD-DXXVALNZSA-N
MW487.76 g/mol
LogP4.96
Rot. Bonds14

About 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol

2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol (PubChem CID 23788518) has the molecular formula C27H45N3O3Si and a molecular weight of 487.76 g/mol. Its IUPAC name is 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol
PubChem CID23788518
Molecular FormulaC27H45N3O3Si
Molecular Weight487.76 g/mol
Exact Mass487.32
IUPAC Name2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol
SMILESCCCCCCC[C@@H]1O[C@H](CCn2cc(CCO)nn2)[C@@H]([Si](C)(C)c2ccc(OC)cc2)[C@@H]1C
InChIInChI=1S/C27H45N3O3Si/c1-6-7-8-9-10-11-25-21(2)27(34(4,5)24-14-12-23(32-3)13-15-24)26(33-25)16-18-30-20-22(17-19-31)28-29-30/h12-15,20-21,25-27,31H,6-11,16-19H2,1-5H3/t21-,25+,26-,27+/m1/s1
InChIKeyVTQNELIRXKHZPD-DXXVALNZSA-N
XLogP4.96
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.76
LogP ≤ 54.96
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'}

Analyze 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol with MolForge

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Related Compounds

N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide
CID 23846019
N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
CID 23957622
N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 23929816
3-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23873945
N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide
CID 23846026
N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
CID 23788547
N-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide
CID 23874019
(2S)-2-hydroxy-N-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]propanamide
CID 23957697
methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23900538
methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23956042
2-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-6-phenyl-4,5-dihydropyridazin-3-one
CID 23929825
N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23984154

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol (CID 23788518) is 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol is CCCCCCC[C@@H]1O[C@H](CCn2cc(CCO)nn2)[C@@H]([Si](C)(C)c2ccc(OC)cc2)[C@@H]1C.
What is the InChIKey of 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol?
The InChIKey is VTQNELIRXKHZPD-DXXVALNZSA-N. The full InChI is InChI=1S/C27H45N3O3Si/c1-6-7-8-9-10-11-25-21(2)27(34(4,5)24-14-12-23(32-3)13-15-24)26(33-25)16-18-30-20-22(17-19-31)28-29-30/h12-15,20-21,25-27,31H,6-11,16-19H2,1-5H3/t21-,25+,26-,27+/m1/s1.
What are the key properties of 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol?
2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol has a molecular weight of 487.76 g/mol, XLogP of 4.96, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2R,3S,4R,5S)-5-heptyl-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]ethanol is sourced from PubChem (CID 23788518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).