[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate

C38H46O11 — CID 11600035

IUPAC[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)CC(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C
InChIInChI=1S/C38H46O11/c1-22(2)18-31(41)44-21-37-30(48-35(43)27-16-12-9-13-17-27)20-28-32(45-24(4)39)38(37,49-36(28,6)7)23(3)19-29(33(37)46-25(5)40)47-34(42)26-14-10-8-11-15-26/h8-17,22-23,28-30,32-33H,18-21H2,1-7H3/t23-,28-,29+,30+,32-,33+,37-,38-/m1/s1
InChIKeyBLOHSDHMGDNCOV-UDJQVXKASA-N
MW678.78 g/mol
LogP5.48
Rot. Bonds10

About [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate

[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate (PubChem CID 11600035) has the molecular formula C38H46O11 and a molecular weight of 678.78 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID11600035
Molecular FormulaC38H46O11
Molecular Weight678.78 g/mol
Exact Mass678.30
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)CC(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C
InChIInChI=1S/C38H46O11/c1-22(2)18-31(41)44-21-37-30(48-35(43)27-16-12-9-13-17-27)20-28-32(45-24(4)39)38(37,49-36(28,6)7)23(3)19-29(33(37)46-25(5)40)47-34(42)26-14-10-8-11-15-26/h8-17,22-23,28-30,32-33H,18-21H2,1-7H3/t23-,28-,29+,30+,32-,33+,37-,38-/m1/s1
InChIKeyBLOHSDHMGDNCOV-UDJQVXKASA-N
XLogP5.48
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate (CID 11600035) is [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate is CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)CC(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?
The InChIKey is BLOHSDHMGDNCOV-UDJQVXKASA-N. The full InChI is InChI=1S/C38H46O11/c1-22(2)18-31(41)44-21-37-30(48-35(43)27-16-12-9-13-17-27)20-28-32(45-24(4)39)38(37,49-36(28,6)7)23(3)19-29(33(37)46-25(5)40)47-34(42)26-14-10-8-11-15-26/h8-17,22-23,28-30,32-33H,18-21H2,1-7H3/t23-,28-,29+,30+,32-,33+,37-,38-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?
[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate has a molecular weight of 678.78 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate is sourced from PubChem (CID 11600035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).