[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C33H38O8 — CID 44598261

IUPAC[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-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@H](OC(=O)/C=C\c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O
InChIInChI=1S/C33H38O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,17,19-20,24,26-29,36H,16,18H2,1-5H3/b19-17-/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1
InChIKeyFXJPPIJUTVUQRL-XDVWIUBESA-N
MW562.66 g/mol
LogP4.74
Rot. Bonds6

About [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 44598261) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID44598261
Molecular FormulaC33H38O8
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-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@H](OC(=O)/C=C\c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O
InChIInChI=1S/C33H38O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,17,19-20,24,26-29,36H,16,18H2,1-5H3/b19-17-/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1
InChIKeyFXJPPIJUTVUQRL-XDVWIUBESA-N
XLogP4.74
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-[(2R)-2-methylbutanoyl]oxy-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162953946
[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 11215912
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(1S,2R,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
CID 56677245
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 74348485
[(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 127032038
[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 14431360
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 15785657
[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 122187057
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-5,7-dibenzoyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 14828977
[(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
[(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162999802

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 44598261) is [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-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@H](OC(=O)/C=C\c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O.
What is the InChIKey of [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is FXJPPIJUTVUQRL-XDVWIUBESA-N. The full InChI is InChI=1S/C33H38O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,17,19-20,24,26-29,36H,16,18H2,1-5H3/b19-17-/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 562.66 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 44598261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).