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

C28H34O10 — CID 134133937

IUPAC[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H](C(=O)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C28H34O10/c1-15-12-13-20(35-17(3)30)27(14-34-16(2)29)24(37-25(33)19-10-8-7-9-11-19)22(32)21-23(36-18(4)31)28(15,27)38-26(21,5)6/h7-11,15,20-21,23-24H,12-14H2,1-6H3/t15-,20+,21-,23-,24-,27+,28-/m1/s1
InChIKeyQTNJSHMGSSFWDT-UZOCENSHSA-N
MW530.57 g/mol
LogP2.80
Rot. Bonds6

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

[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 134133937) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID134133937
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H](C(=O)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C28H34O10/c1-15-12-13-20(35-17(3)30)27(14-34-16(2)29)24(37-25(33)19-10-8-7-9-11-19)22(32)21-23(36-18(4)31)28(15,27)38-26(21,5)6/h7-11,15,20-21,23-24H,12-14H2,1-6H3/t15-,20+,21-,23-,24-,27+,28-/m1/s1
InChIKeyQTNJSHMGSSFWDT-UZOCENSHSA-N
XLogP2.80
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
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,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-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,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 134133937) is [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H](C(=O)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O.
What is the InChIKey of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is QTNJSHMGSSFWDT-UZOCENSHSA-N. The full InChI is InChI=1S/C28H34O10/c1-15-12-13-20(35-17(3)30)27(14-34-16(2)29)24(37-25(33)19-10-8-7-9-11-19)22(32)21-23(36-18(4)31)28(15,27)38-26(21,5)6/h7-11,15,20-21,23-24H,12-14H2,1-6H3/t15-,20+,21-,23-,24-,27+,28-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-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, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 134133937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).