Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate

C19H24O6Se — CID 102054460

IUPACSe-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C[Se]C(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H24O6Se/c1-18(2)22-13-12(10-26-16(20)11-8-6-5-7-9-11)21-17-15(14(13)23-18)24-19(3,4)25-17/h5-9,12-15,17H,10H2,1-4H3/t12-,13+,14+,15-,17-/m1/s1
InChIKeyJXYHXTFPIYUDMQ-RUCLQGLUSA-N
MW427.36 g/mol
LogP2.35
Rot. Bonds4

About Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate

Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate (PubChem CID 102054460) has the molecular formula C19H24O6Se and a molecular weight of 427.36 g/mol. Its IUPAC name is Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate.

Molecular Properties

Compound NameSe-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate
PubChem CID102054460
Molecular FormulaC19H24O6Se
Molecular Weight427.36 g/mol
Exact Mass428.07
IUPAC NameSe-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C[Se]C(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H24O6Se/c1-18(2)22-13-12(10-26-16(20)11-8-6-5-7-9-11)21-17-15(14(13)23-18)24-19(3,4)25-17/h5-9,12-15,17H,10H2,1-4H3/t12-,13+,14+,15-,17-/m1/s1
InChIKeyJXYHXTFPIYUDMQ-RUCLQGLUSA-N
XLogP2.35
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate with MolForge

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Related Compounds

[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
CID 18804201
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
CID 131879476
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
N-[(3aR,5S,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylbenzamide
CID 162845505
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzenecarboperoxoate
CID 20848805
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 11822779
N-[2-oxo-2-[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]ethylamino]ethyl]benzamide
CID 5087673

Frequently Asked Questions

What is the IUPAC name of Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate?
The IUPAC name of Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate (CID 102054460) is Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate.
What is the SMILES notation for Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate?
The canonical SMILES for Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate is CC1(C)O[C@H]2[C@@H](O1)[C@@H](C[Se]C(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate?
The InChIKey is JXYHXTFPIYUDMQ-RUCLQGLUSA-N. The full InChI is InChI=1S/C19H24O6Se/c1-18(2)22-13-12(10-26-16(20)11-8-6-5-7-9-11)21-17-15(14(13)23-18)24-19(3,4)25-17/h5-9,12-15,17H,10H2,1-4H3/t12-,13+,14+,15-,17-/m1/s1.
What are the key properties of Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate?
Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate has a molecular weight of 427.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Se-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] benzenecarboselenoate is sourced from PubChem (CID 102054460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).