[(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C28H34O10 — CID 132526812

IUPAC[(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC(=O)[C@H](OC(C)=O)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H34O10/c1-14-13-19(32)22(35-16(3)30)27(7)24(37-25(33)18-11-9-8-10-12-18)21(34-15(2)29)20-23(36-17(4)31)28(14,27)38-26(20,5)6/h8-12,14,20-24H,13H2,1-7H3/t14-,20-,21-,22+,23-,24-,27+,28-/m1/s1
InChIKeyKVQJNLUVMJNRON-XBHLUESWSA-N
MW530.57 g/mol
LogP2.80
Rot. Bonds5

About [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 132526812) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID132526812
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name[(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC(=O)[C@H](OC(C)=O)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H34O10/c1-14-13-19(32)22(35-16(3)30)27(7)24(37-25(33)18-11-9-8-10-12-18)21(34-15(2)29)20-23(36-17(4)31)28(14,27)38-26(20,5)6/h8-12,14,20-24H,13H2,1-7H3/t14-,20-,21-,22+,23-,24-,27+,28-/m1/s1
InChIKeyKVQJNLUVMJNRON-XBHLUESWSA-N
XLogP2.80
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 132526812) is [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC(=O)[C@H](OC(C)=O)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is KVQJNLUVMJNRON-XBHLUESWSA-N. The full InChI is InChI=1S/C28H34O10/c1-14-13-19(32)22(35-16(3)30)27(7)24(37-25(33)18-11-9-8-10-12-18)21(34-15(2)29)20-23(36-17(4)31)28(14,27)38-26(20,5)6/h8-12,14,20-24H,13H2,1-7H3/t14-,20-,21-,22+,23-,24-,27+,28-/m1/s1.
What are the key properties of [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 530.57 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 132526812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).