benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone

C19H27N3O3Si — CID 10981609

IUPACbenzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
SMILESCC[Si](CC)(CC)O[C@H]1C=CO[C@@H](C(=O)n2nnc3ccccc32)[C@@H]1C
InChIInChI=1S/C19H27N3O3Si/c1-5-26(6-2,7-3)25-17-12-13-24-18(14(17)4)19(23)22-16-11-9-8-10-15(16)20-21-22/h8-14,17-18H,5-7H2,1-4H3/t14-,17+,18-/m1/s1
InChIKeyLMZFOIKSQPJJRK-FHLIZLRMSA-N
MW373.53 g/mol
LogP4.01
Rot. Bonds6

About benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone

benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone (PubChem CID 10981609) has the molecular formula C19H27N3O3Si and a molecular weight of 373.53 g/mol. Its IUPAC name is benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
PubChem CID10981609
Molecular FormulaC19H27N3O3Si
Molecular Weight373.53 g/mol
Exact Mass373.18
IUPAC Namebenzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
SMILESCC[Si](CC)(CC)O[C@H]1C=CO[C@@H](C(=O)n2nnc3ccccc32)[C@@H]1C
InChIInChI=1S/C19H27N3O3Si/c1-5-26(6-2,7-3)25-17-12-13-24-18(14(17)4)19(23)22-16-11-9-8-10-15(16)20-21-22/h8-14,17-18H,5-7H2,1-4H3/t14-,17+,18-/m1/s1
InChIKeyLMZFOIKSQPJJRK-FHLIZLRMSA-N
XLogP4.01
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone (CID 10981609) is benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone is CC[Si](CC)(CC)O[C@H]1C=CO[C@@H](C(=O)n2nnc3ccccc32)[C@@H]1C.
What is the InChIKey of benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone?
The InChIKey is LMZFOIKSQPJJRK-FHLIZLRMSA-N. The full InChI is InChI=1S/C19H27N3O3Si/c1-5-26(6-2,7-3)25-17-12-13-24-18(14(17)4)19(23)22-16-11-9-8-10-15(16)20-21-22/h8-14,17-18H,5-7H2,1-4H3/t14-,17+,18-/m1/s1.
What are the key properties of benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone?
benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone has a molecular weight of 373.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone is sourced from PubChem (CID 10981609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).