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

C24H32O6 — CID 122187057

IUPAC[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@H](O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(=O)c2ccccc2)[C@@]13C
InChIInChI=1S/C24H32O6/c1-14-11-12-18(29-21(27)16-9-7-6-8-10-16)23(5)19(28-15(2)25)13-17-20(26)24(14,23)30-22(17,3)4/h6-10,14,17-20,26H,11-13H2,1-5H3/t14-,17-,18+,19+,20-,23+,24-/m1/s1
InChIKeyYDKDOXKZJPMEFS-VIJIUCOUSA-N
MW416.51 g/mol
LogP3.51
Rot. Bonds3

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

[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 122187057) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID122187057
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@H](O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(=O)c2ccccc2)[C@@]13C
InChIInChI=1S/C24H32O6/c1-14-11-12-18(29-21(27)16-9-7-6-8-10-16)23(5)19(28-15(2)25)13-17-20(26)24(14,23)30-22(17,3)4/h6-10,14,17-20,26H,11-13H2,1-5H3/t14-,17-,18+,19+,20-,23+,24-/m1/s1
InChIKeyYDKDOXKZJPMEFS-VIJIUCOUSA-N
XLogP3.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 15785657
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 10529708
[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 24898242
[5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 74348713
(5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
CID 73044307
(5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
CID 162894197
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 100929737
[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 44598261
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 74348485
[(1S,2R,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
CID 56677245
[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 14431360

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 122187057) is [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The canonical SMILES for [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC(=O)O[C@H]1C[C@@H]2[C@@H](O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(=O)c2ccccc2)[C@@]13C.
What is the InChIKey of [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The InChIKey is YDKDOXKZJPMEFS-VIJIUCOUSA-N. The full InChI is InChI=1S/C24H32O6/c1-14-11-12-18(29-21(27)16-9-7-6-8-10-16)23(5)19(28-15(2)25)13-17-20(26)24(14,23)30-22(17,3)4/h6-10,14,17-20,26H,11-13H2,1-5H3/t14-,17-,18+,19+,20-,23+,24-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 416.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 122187057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).