[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C35H48O13 — CID 162942743

IUPAC[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)C(C)C)[C@@H](OC(=O)c4ccccc4)[C@]2(COC(C)=O)[C@H]1OC(C)=O)[C@H]3O
InChIInChI=1S/C35H48O13/c1-10-19(4)30(40)45-23-16-33(9,42)35-26(38)24(32(7,8)48-35)25(46-29(39)18(2)3)28(47-31(41)22-14-12-11-13-15-22)34(35,17-43-20(5)36)27(23)44-21(6)37/h11-15,18-19,23-28,38,42H,10,16-17H2,1-9H3/t19-,23+,24-,25+,26-,27+,28-,33+,34+,35+/m1/s1
InChIKeyGHAIGEPHEDNEQB-BQWZUKDVSA-N
MW676.76 g/mol
LogP2.91
Rot. Bonds10

About [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 162942743) has the molecular formula C35H48O13 and a molecular weight of 676.76 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID162942743
Molecular FormulaC35H48O13
Molecular Weight676.76 g/mol
Exact Mass676.31
IUPAC Name[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)C(C)C)[C@@H](OC(=O)c4ccccc4)[C@]2(COC(C)=O)[C@H]1OC(C)=O)[C@H]3O
InChIInChI=1S/C35H48O13/c1-10-19(4)30(40)45-23-16-33(9,42)35-26(38)24(32(7,8)48-35)25(46-29(39)18(2)3)28(47-31(41)22-14-12-11-13-15-22)34(35,17-43-20(5)36)27(23)44-21(6)37/h11-15,18-19,23-28,38,42H,10,16-17H2,1-9H3/t19-,23+,24-,25+,26-,27+,28-,33+,34+,35+/m1/s1
InChIKeyGHAIGEPHEDNEQB-BQWZUKDVSA-N
XLogP2.91
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 162942743) is [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)C(C)C)[C@@H](OC(=O)c4ccccc4)[C@]2(COC(C)=O)[C@H]1OC(C)=O)[C@H]3O.
What is the InChIKey of [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is GHAIGEPHEDNEQB-BQWZUKDVSA-N. The full InChI is InChI=1S/C35H48O13/c1-10-19(4)30(40)45-23-16-33(9,42)35-26(38)24(32(7,8)48-35)25(46-29(39)18(2)3)28(47-31(41)22-14-12-11-13-15-22)34(35,17-43-20(5)36)27(23)44-21(6)37/h11-15,18-19,23-28,38,42H,10,16-17H2,1-9H3/t19-,23+,24-,25+,26-,27+,28-,33+,34+,35+/m1/s1.
What are the key properties of [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 676.76 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 162942743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).