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

C40H42O11 — CID 11571180

IUPAC[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C
InChIInChI=1S/C40H42O11/c1-24-21-31(49-36(44)28-17-11-7-12-18-28)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(50-37(45)29-19-13-8-14-20-29)22-30-33(47-25(2)41)40(24,39)51-38(30,4)5/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1
InChIKeyNDGTVMJNLFEYMW-NPIRVHPYSA-N
MW698.77 g/mol
LogP5.75
Rot. Bonds9

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

[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate (PubChem CID 11571180) has the molecular formula C40H42O11 and a molecular weight of 698.77 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
PubChem CID11571180
Molecular FormulaC40H42O11
Molecular Weight698.77 g/mol
Exact Mass698.27
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C
InChIInChI=1S/C40H42O11/c1-24-21-31(49-36(44)28-17-11-7-12-18-28)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(50-37(45)29-19-13-8-14-20-29)22-30-33(47-25(2)41)40(24,39)51-38(30,4)5/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1
InChIKeyNDGTVMJNLFEYMW-NPIRVHPYSA-N
XLogP5.75
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 55.75
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-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phorbol 12,13-dibenzoate
CID 72294
triptogelin C-1
CID 10459206
2-beta-benzoyloxy Ejpa-2
CID 10461751
1alpha,Acetoxy-2 alpha,6beta,9beta,15-tetrabenzoyloxy-beta-dihydroagarofuran
CID 11578600
[(1S,2S,5S,6S,7R,8S,9S,12R)-5-acetyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 25016917
[(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 25016918
[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
CID 122177554
[(1S,2S,4S,5R,6S,7R,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 122177555
[(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2-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 122177557
CID 11756285
CID 11756285
[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 14414924
Trigochinin E
CID 46854799

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate (CID 11571180) is [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate is CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[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-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?
The InChIKey is NDGTVMJNLFEYMW-NPIRVHPYSA-N. The full InChI is InChI=1S/C40H42O11/c1-24-21-31(49-36(44)28-17-11-7-12-18-28)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(50-37(45)29-19-13-8-14-20-29)22-30-33(47-25(2)41)40(24,39)51-38(30,4)5/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?
[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate has a molecular weight of 698.77 g/mol, XLogP of 5.75, 9 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-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate is sourced from PubChem (CID 11571180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).