[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate

C32H40O12 — CID 163193494

IUPAC[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)OCC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIInChI=1S/C32H40O12/c1-18(33)39-17-26(37)43-28-23(40-19(2)34)16-30(6,38)32-27(41-20(3)35)22(29(4,5)44-32)15-24(31(28,32)7)42-25(36)14-13-21-11-9-8-10-12-21/h8-14,22-24,27-28,38H,15-17H2,1-7H3/b14-13+/t22-,23+,24+,27-,28+,30+,31-,32+/m1/s1
InChIKeyLBTXJSJJVPLKCA-FPXNBKRGSA-N
MW616.66 g/mol
LogP2.68
Rot. Bonds8

About [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate

[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 163193494) has the molecular formula C32H40O12 and a molecular weight of 616.66 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID163193494
Molecular FormulaC32H40O12
Molecular Weight616.66 g/mol
Exact Mass616.25
IUPAC Name[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)OCC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIInChI=1S/C32H40O12/c1-18(33)39-17-26(37)43-28-23(40-19(2)34)16-30(6,38)32-27(41-20(3)35)22(29(4,5)44-32)15-24(31(28,32)7)42-25(36)14-13-21-11-9-8-10-12-21/h8-14,22-24,27-28,38H,15-17H2,1-7H3/b14-13+/t22-,23+,24+,27-,28+,30+,31-,32+/m1/s1
InChIKeyLBTXJSJJVPLKCA-FPXNBKRGSA-N
XLogP2.68
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate
CID 162973141
[(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate
CID 162904169
[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162859550
[(1S,2S,5S,6S,7R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
CID 11398844
[(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 102240563
[(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-2,3,12-trihydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162930820
[(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate
CID 101154584
[(1S,2S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-5,12-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 102583508
[7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 162972722
[(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
[(1S,2R,4S,5R,6R,7R,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
CID 163077572
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate (CID 163193494) is [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate is CC(=O)OCC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)[C@H]3OC(C)=O.
What is the InChIKey of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is LBTXJSJJVPLKCA-FPXNBKRGSA-N. The full InChI is InChI=1S/C32H40O12/c1-18(33)39-17-26(37)43-28-23(40-19(2)34)16-30(6,38)32-27(41-20(3)35)22(29(4,5)44-32)15-24(31(28,32)7)42-25(36)14-13-21-11-9-8-10-12-21/h8-14,22-24,27-28,38H,15-17H2,1-7H3/b14-13+/t22-,23+,24+,27-,28+,30+,31-,32+/m1/s1.
What are the key properties of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate?
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 616.66 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 163193494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).