[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C33H40O6 — CID 44561220

IUPAC[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC/C=C/c1ccccc1
InChIInChI=1S/C33H40O6/c1-22-18-19-27(37-23(2)34)32(5)28(38-30(35)25-16-10-7-11-17-25)21-26-29(33(22,32)39-31(26,3)4)36-20-12-15-24-13-8-6-9-14-24/h6-17,22,26-29H,18-21H2,1-5H3/b15-12+/t22-,26-,27+,28+,29-,32+,33-/m1/s1
InChIKeyAMEYBCURMSQBBW-OAMYLOLISA-N
MW532.68 g/mol
LogP6.25
Rot. Bonds7

About [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 44561220) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID44561220
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Name[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC/C=C/c1ccccc1
InChIInChI=1S/C33H40O6/c1-22-18-19-27(37-23(2)34)32(5)28(38-30(35)25-16-10-7-11-17-25)21-26-29(33(22,32)39-31(26,3)4)36-20-12-15-24-13-8-6-9-14-24/h6-17,22,26-29H,18-21H2,1-5H3/b15-12+/t22-,26-,27+,28+,29-,32+,33-/m1/s1
InChIKeyAMEYBCURMSQBBW-OAMYLOLISA-N
XLogP6.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 44561220) is [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC/C=C/c1ccccc1.
What is the InChIKey of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is AMEYBCURMSQBBW-OAMYLOLISA-N. The full InChI is InChI=1S/C33H40O6/c1-22-18-19-27(37-23(2)34)32(5)28(38-30(35)25-16-10-7-11-17-25)21-26-29(33(22,32)39-31(26,3)4)36-20-12-15-24-13-8-6-9-14-24/h6-17,22,26-29H,18-21H2,1-5H3/b15-12+/t22-,26-,27+,28+,29-,32+,33-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 532.68 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 44561220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).