[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C28H36O9 — CID 10459206

IUPAC[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(C)=O
InChIInChI=1S/C28H36O9/c1-15-13-21(33-16(2)29)24(35-18(4)31)27(7)22(36-25(32)19-11-9-8-10-12-19)14-20-23(34-17(3)30)28(15,27)37-26(20,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1
InChIKeyBGJHHQRHKDDKIR-OKPVOZINSA-N
MW516.59 g/mol
LogP3.62
Rot. Bonds5

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

[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 10459206) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID10459206
Molecular FormulaC28H36O9
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(C)=O
InChIInChI=1S/C28H36O9/c1-15-13-21(33-16(2)29)24(35-18(4)31)27(7)22(36-25(32)19-11-9-8-10-12-19)14-20-23(34-17(3)30)28(15,27)37-26(20,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1
InChIKeyBGJHHQRHKDDKIR-OKPVOZINSA-N
XLogP3.62
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 10459206) is [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(C)=O.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is BGJHHQRHKDDKIR-OKPVOZINSA-N. The full InChI is InChI=1S/C28H36O9/c1-15-13-21(33-16(2)29)24(35-18(4)31)27(7)22(36-25(32)19-11-9-8-10-12-19)14-20-23(34-17(3)30)28(15,27)37-26(20,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 516.59 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 10459206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).