[(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

C36H50O15 — CID 162965404

IUPAC[(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
SMILESCC[C@H](C)C(=O)O[C@@H]1[C@H](COC(C)=O)[C@H](COC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](COC(C)=O)[C@]2(OC3(C)C)[C@@]1(C)O
InChIInChI=1S/C36H50O15/c1-10-19(2)31(41)50-30-25(15-45-20(3)37)27(16-46-21(4)38)35(18-48-23(6)40)29(49-32(42)24-11-12-44-14-24)13-26-28(17-47-22(5)39)36(35,34(30,9)43)51-33(26,7)8/h11-12,14,19,25-30,43H,10,13,15-18H2,1-9H3/t19-,25+,26+,27-,28+,29-,30+,34-,35-,36-/m0/s1
InChIKeyBYBJUXIBJSBJBJ-IBFIDLKOSA-N
MW722.78 g/mol
LogP3.18
Rot. Bonds13

About [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

[(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate (PubChem CID 162965404) has the molecular formula C36H50O15 and a molecular weight of 722.78 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID162965404
Molecular FormulaC36H50O15
Molecular Weight722.78 g/mol
Exact Mass722.31
IUPAC Name[(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
SMILESCC[C@H](C)C(=O)O[C@@H]1[C@H](COC(C)=O)[C@H](COC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](COC(C)=O)[C@]2(OC3(C)C)[C@@]1(C)O
InChIInChI=1S/C36H50O15/c1-10-19(2)31(41)50-30-25(15-45-20(3)37)27(16-46-21(4)38)35(18-48-23(6)40)29(49-32(42)24-11-12-44-14-24)13-26-28(17-47-22(5)39)36(35,34(30,9)43)51-33(26,7)8/h11-12,14,19,25-30,43H,10,13,15-18H2,1-9H3/t19-,25+,26+,27-,28+,29-,30+,34-,35-,36-/m0/s1
InChIKeyBYBJUXIBJSBJBJ-IBFIDLKOSA-N
XLogP3.18
TPSA200.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate with MolForge

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Related Compounds

[12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 162855191
[(1R,2S,4S,5R,6R,7S,9R)-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 163025385
[(1S,2S,4S,5R,6R,7S,9R,12S)-12-acetyloxy-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 14633727
[(1S,2S,4R,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 163075213
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 56642788
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
CID 162974401
[(1S,2S,5S,6S,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
CID 162938251
[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 85143514
[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
CID 11578068
[(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 102076079
[(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
[(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162959314

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?
The IUPAC name of [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate (CID 162965404) is [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate.
What is the SMILES notation for [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?
The canonical SMILES for [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is CC[C@H](C)C(=O)O[C@@H]1[C@H](COC(C)=O)[C@H](COC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@@H](COC(C)=O)[C@]2(OC3(C)C)[C@@]1(C)O.
What is the InChIKey of [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?
The InChIKey is BYBJUXIBJSBJBJ-IBFIDLKOSA-N. The full InChI is InChI=1S/C36H50O15/c1-10-19(2)31(41)50-30-25(15-45-20(3)37)27(16-46-21(4)38)35(18-48-23(6)40)29(49-32(42)24-11-12-44-14-24)13-26-28(17-47-22(5)39)36(35,34(30,9)43)51-33(26,7)8/h11-12,14,19,25-30,43H,10,13,15-18H2,1-9H3/t19-,25+,26+,27-,28+,29-,30+,34-,35-,36-/m0/s1.
What are the key properties of [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?
[(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate has a molecular weight of 722.78 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5S,6R,7S,9R,12S)-4,5,6,12-tetrakis(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-3-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is sourced from PubChem (CID 162965404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).