[(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

C33H38O11 — CID 163035331

IUPAC[(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2Oc1ccccc1
InChIInChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25+,27-,28+,29+,31-,32-,33-/m0/s1
InChIKeyUYXVZENRQIZTDR-PEHHQXOISA-N
MW610.66 g/mol
LogP3.20
Rot. Bonds8

About [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

[(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 163035331) has the molecular formula C33H38O11 and a molecular weight of 610.66 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
PubChem CID163035331
Molecular FormulaC33H38O11
Molecular Weight610.66 g/mol
Exact Mass610.24
IUPAC Name[(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2Oc1ccccc1
InChIInChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25+,27-,28+,29+,31-,32-,33-/m0/s1
InChIKeyUYXVZENRQIZTDR-PEHHQXOISA-N
XLogP3.20
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 162941871
[(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 101244118
[(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 163026680
[7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 162972722
[(1S,2S,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 166642501
[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 163031022
[4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 72799296
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 56642788
[3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102469334
[(1S,2S,4R,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 163075213
[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162942743
[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 85143514

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The IUPAC name of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 163035331) is [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The canonical SMILES for [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is CC(=O)OC[C@]12[C@H](Oc3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2Oc1ccccc1.
What is the InChIKey of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The InChIKey is UYXVZENRQIZTDR-PEHHQXOISA-N. The full InChI is InChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25+,27-,28+,29+,31-,32-,33-/m0/s1.
What are the key properties of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
[(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 610.66 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-5,7-diphenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 163035331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).