[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate

About [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate

[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate (PubChem CID 56677247) has the molecular formula C33H38O10 and a molecular weight of 594.66 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate.

Molecular Properties

Compound Name	[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
PubChem CID	56677247
Molecular Formula	C33H38O10
Molecular Weight	594.66 g/mol
Exact Mass	594.25
IUPAC Name	[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
SMILES	CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(C)=O)CC[C@]3(C)O)[C@H]1OC(=O)c1ccccc1
InChI	InChI=1S/C33H38O10/c1-19(34)39-23-17-18-31(5,38)33-26(41-28(36)21-13-9-7-10-14-21)24(30(3,4)43-33)25(40-20(2)35)27(32(23,33)6)42-29(37)22-15-11-8-12-16-22/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25+,26+,27-,31-,32-,33-/m0/s1
InChIKey	SHBOGBUJSDTFTG-PWRWEZGUSA-N
XLogP	4.03
TPSA	134.66 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate?

The IUPAC name of [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate (CID 56677247) is [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate.

What is the SMILES notation for [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate?

The canonical SMILES for [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate is CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(C)=O)CC[C@]3(C)O)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate?

The InChIKey is SHBOGBUJSDTFTG-PWRWEZGUSA-N. The full InChI is InChI=1S/C33H38O10/c1-19(34)39-23-17-18-31(5,38)33-26(41-28(36)21-13-9-7-10-14-21)24(30(3,4)43-33)25(40-20(2)35)27(32(23,33)6)42-29(37)22-15-11-8-12-16-22/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25+,26+,27-,31-,32-,33-/m0/s1.

What are the key properties of [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate?

[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate has a molecular weight of 594.66 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate is sourced from PubChem (CID 56677247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).