[(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

C32H38O14 — CID 162850795

IUPAC[(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC(=O)OC[C@]12[C@@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C32H38O14/c1-15-24(41-17(3)34)25(42-18(4)35)28(45-29(39)21-12-10-9-11-13-21)31(14-40-16(2)33)27(44-20(6)37)23(38)22-26(43-19(5)36)32(15,31)46-30(22,7)8/h9-13,15,22,24-28H,14H2,1-8H3/t15-,22-,24-,25+,26-,27+,28+,31-,32-/m1/s1
InChIKeyISGJNKYYZCPHFR-ZQLSFTHYSA-N
MW646.64 g/mol
LogP1.88
Rot. Bonds8

About [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

[(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 162850795) has the molecular formula C32H38O14 and a molecular weight of 646.64 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID162850795
Molecular FormulaC32H38O14
Molecular Weight646.64 g/mol
Exact Mass646.23
IUPAC Name[(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC(=O)OC[C@]12[C@@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C32H38O14/c1-15-24(41-17(3)34)25(42-18(4)35)28(45-29(39)21-12-10-9-11-13-21)31(14-40-16(2)33)27(44-20(6)37)23(38)22-26(43-19(5)36)32(15,31)46-30(22,7)8/h9-13,15,22,24-28H,14H2,1-8H3/t15-,22-,24-,25+,26-,27+,28+,31-,32-/m1/s1
InChIKeyISGJNKYYZCPHFR-ZQLSFTHYSA-N
XLogP1.88
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The IUPAC name of [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 162850795) is [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.
What is the SMILES notation for [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The canonical SMILES for [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC(=O)OC[C@]12[C@@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The InChIKey is ISGJNKYYZCPHFR-ZQLSFTHYSA-N. The full InChI is InChI=1S/C32H38O14/c1-15-24(41-17(3)34)25(42-18(4)35)28(45-29(39)21-12-10-9-11-13-21)31(14-40-16(2)33)27(44-20(6)37)23(38)22-26(43-19(5)36)32(15,31)46-30(22,7)8/h9-13,15,22,24-28H,14H2,1-8H3/t15-,22-,24-,25+,26-,27+,28+,31-,32-/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
[(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 646.64 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R,6S,7R,9R,12R)-3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 162850795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).