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

C30H36O12 — CID 11444678

IUPAC[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-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(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(39-18(4)33)29(14-37-16(2)31)26(41-27(36)20-11-9-8-10-12-20)23(35)22-25(40-19(5)34)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22-,24+,25-,26-,29+,30-/m1/s1
InChIKeyIGLHPAWCWLWQAK-BXPKBUKRSA-N
MW588.61 g/mol
LogP2.34
Rot. Bonds7

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

[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 11444678) has the molecular formula C30H36O12 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-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,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID11444678
Molecular FormulaC30H36O12
Molecular Weight588.61 g/mol
Exact Mass588.22
IUPAC Name[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-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(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(39-18(4)33)29(14-37-16(2)31)26(41-27(36)20-11-9-8-10-12-20)23(35)22-25(40-19(5)34)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22-,24+,25-,26-,29+,30-/m1/s1
InChIKeyIGLHPAWCWLWQAK-BXPKBUKRSA-N
XLogP2.34
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-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,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-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,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 11444678) is [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-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,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-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,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-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(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is IGLHPAWCWLWQAK-BXPKBUKRSA-N. The full InChI is InChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(39-18(4)33)29(14-37-16(2)31)26(41-27(36)20-11-9-8-10-12-20)23(35)22-25(40-19(5)34)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22-,24+,25-,26-,29+,30-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 588.61 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 11444678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).