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

C26H34O7 — CID 44584510

IUPAC[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIInChI=1S/C26H34O7/c1-15-12-13-20(30-16(2)27)25(6)21(32-23(29)18-10-8-7-9-11-18)14-19-22(31-17(3)28)26(15,25)33-24(19,4)5/h7-11,15,19-22H,12-14H2,1-6H3/t15-,19-,20+,21+,22-,25+,26-/m1/s1
InChIKeyDDIPYHPAIWOAAM-BFHJBHDXSA-N
MW458.55 g/mol
LogP4.08
Rot. Bonds4

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

[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 44584510) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-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-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID44584510
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIInChI=1S/C26H34O7/c1-15-12-13-20(30-16(2)27)25(6)21(32-23(29)18-10-8-7-9-11-18)14-19-22(31-17(3)28)26(15,25)33-24(19,4)5/h7-11,15,19-22H,12-14H2,1-6H3/t15-,19-,20+,21+,22-,25+,26-/m1/s1
InChIKeyDDIPYHPAIWOAAM-BFHJBHDXSA-N
XLogP4.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-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-2,6,10,10-tetramethyl-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-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 44584510) is [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-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-2,6,10,10-tetramethyl-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-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O.
What is the InChIKey of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is DDIPYHPAIWOAAM-BFHJBHDXSA-N. The full InChI is InChI=1S/C26H34O7/c1-15-12-13-20(30-16(2)27)25(6)21(32-23(29)18-10-8-7-9-11-18)14-19-22(31-17(3)28)26(15,25)33-24(19,4)5/h7-11,15,19-22H,12-14H2,1-6H3/t15-,19-,20+,21+,22-,25+,26-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 458.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 44584510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).