[(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate

C35H42O10 — CID 163026887

IUPAC[(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate
SMILESCC(=O)O[C@H]1C[C@@H](OC(=O)C=Cc2ccccc2)C2=C[C@@H](OC(C)=O)[C@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C
InChIInChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,40H,16-18H2,1-7H3/t25-,26-,27-,28-,29+,32-,35+/m1/s1
InChIKeyRWMXWLFXARITCC-BRMBPLFGSA-N
MW622.71 g/mol
LogP4.44
Rot. Bonds6

About [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate

[(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate (PubChem CID 163026887) has the molecular formula C35H42O10 and a molecular weight of 622.71 g/mol. Its IUPAC name is [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate
PubChem CID163026887
Molecular FormulaC35H42O10
Molecular Weight622.71 g/mol
Exact Mass622.28
IUPAC Name[(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate
SMILESCC(=O)O[C@H]1C[C@@H](OC(=O)C=Cc2ccccc2)C2=C[C@@H](OC(C)=O)[C@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C
InChIInChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,40H,16-18H2,1-7H3/t25-,26-,27-,28-,29+,32-,35+/m1/s1
InChIKeyRWMXWLFXARITCC-BRMBPLFGSA-N
XLogP4.44
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 5321744
(2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl) 3-phenylprop-2-enoate
CID 78385553
[(1R,2S,3E,5S,7S,8S,10R,13S)-7,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 10770201
[(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 101450319
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 162925602
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 5281829
[(1R,2R,5R,7S,10S,13R)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] 3-phenylprop-2-enoate
CID 162851372
[(1Z,3S,4R,6S,9R,11S)-3-acetyloxy-9-hydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
CID 102177172
[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
CID 162818997
[(1R,2S,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
CID 163047329
[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate
CID 163194140
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate?
The IUPAC name of [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate (CID 163026887) is [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate is CC(=O)O[C@H]1C[C@@H](OC(=O)C=Cc2ccccc2)C2=C[C@@H](OC(C)=O)[C@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](O)C(=O)[C@@]1(C)C2)C3(C)C.
What is the InChIKey of [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate?
The InChIKey is RWMXWLFXARITCC-BRMBPLFGSA-N. The full InChI is InChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,40H,16-18H2,1-7H3/t25-,26-,27-,28-,29+,32-,35+/m1/s1.
What are the key properties of [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate?
[(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate has a molecular weight of 622.71 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 163026887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).