[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate

C21H28O8 — CID 71207104

IUPAC[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
SMILESCO[C@@H]1OC2COC(C)(C)O[C@H]2C2OC(C)(C)OC2C1OC(=O)c1ccccc1
InChIInChI=1S/C21H28O8/c1-20(2)24-11-13-14(27-20)15-16(29-21(3,4)28-15)17(19(23-5)25-13)26-18(22)12-9-7-6-8-10-12/h6-10,13-17,19H,11H2,1-5H3/t13?,14-,15?,16?,17?,19-/m1/s1
InChIKeyLNWYSZWGIXPKDZ-AILDWPBDSA-N
MW408.45 g/mol
LogP2.25
Rot. Bonds3

About [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate

[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate (PubChem CID 71207104) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
PubChem CID71207104
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
SMILESCO[C@@H]1OC2COC(C)(C)O[C@H]2C2OC(C)(C)OC2C1OC(=O)c1ccccc1
InChIInChI=1S/C21H28O8/c1-20(2)24-11-13-14(27-20)15-16(29-21(3,4)28-15)17(19(23-5)25-13)26-18(22)12-9-7-6-8-10-12/h6-10,13-17,19H,11H2,1-5H3/t13?,14-,15?,16?,17?,19-/m1/s1
InChIKeyLNWYSZWGIXPKDZ-AILDWPBDSA-N
XLogP2.25
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The IUPAC name of [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate (CID 71207104) is [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate.
What is the SMILES notation for [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The canonical SMILES for [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate is CO[C@@H]1OC2COC(C)(C)O[C@H]2C2OC(C)(C)OC2C1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
The InChIKey is LNWYSZWGIXPKDZ-AILDWPBDSA-N. The full InChI is InChI=1S/C21H28O8/c1-20(2)24-11-13-14(27-20)15-16(29-21(3,4)28-15)17(19(23-5)25-13)26-18(22)12-9-7-6-8-10-12/h6-10,13-17,19H,11H2,1-5H3/t13?,14-,15?,16?,17?,19-/m1/s1.
What are the key properties of [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate?
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate is sourced from PubChem (CID 71207104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).