(6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one

C21H21N3O4 — CID 100641114

IUPAC(6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one
SMILESO=C1O[C@H](COc2ccc(CCO)cc2-n2nc3ccccc3n2)CC12CC2
InChIInChI=1S/C21H21N3O4/c25-10-7-14-5-6-19(27-13-15-12-21(8-9-21)20(26)28-15)18(11-14)24-22-16-3-1-2-4-17(16)23-24/h1-6,11,15,25H,7-10,12-13H2/t15-/m0/s1
InChIKeyOMNBPEAZTPNUHS-HNNXBMFYSA-N
MW379.42 g/mol
LogP2.43
Rot. Bonds6

About (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one

(6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one (PubChem CID 100641114) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one.

Molecular Properties

Compound Name(6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one
PubChem CID100641114
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one
SMILESO=C1O[C@H](COc2ccc(CCO)cc2-n2nc3ccccc3n2)CC12CC2
InChIInChI=1S/C21H21N3O4/c25-10-7-14-5-6-19(27-13-15-12-21(8-9-21)20(26)28-15)18(11-14)24-22-16-3-1-2-4-17(16)23-24/h1-6,11,15,25H,7-10,12-13H2/t15-/m0/s1
InChIKeyOMNBPEAZTPNUHS-HNNXBMFYSA-N
XLogP2.43
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one?
The IUPAC name of (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one (CID 100641114) is (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one.
What is the SMILES notation for (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one?
The canonical SMILES for (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one is O=C1O[C@H](COc2ccc(CCO)cc2-n2nc3ccccc3n2)CC12CC2.
What is the InChIKey of (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one?
The InChIKey is OMNBPEAZTPNUHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-10-7-14-5-6-19(27-13-15-12-21(8-9-21)20(26)28-15)18(11-14)24-22-16-3-1-2-4-17(16)23-24/h1-6,11,15,25H,7-10,12-13H2/t15-/m0/s1.
What are the key properties of (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one?
(6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one has a molecular weight of 379.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]-5-oxaspiro[2.4]heptan-4-one is sourced from PubChem (CID 100641114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).