(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

C33H40O9 — CID 78385553

IUPAC(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
SMILESCC(=O)OC1CC2C(OC(C)=O)C=C3CC(C)(C(=O)C(O)C(=C1C)C2(C)C)C(O)CC3OC(=O)C=Cc1ccccc1
InChIInChI=1S/C33H40O9/c1-18-24(40-19(2)34)15-23-26(41-20(3)35)14-22-17-33(6,31(39)30(38)29(18)32(23,4)5)27(36)16-25(22)42-28(37)13-12-21-10-8-7-9-11-21/h7-14,23-27,30,36,38H,15-17H2,1-6H3
InChIKeyVUHNOTKLJFCHFO-UHFFFAOYSA-N
MW580.67 g/mol
LogP3.87
Rot. Bonds5

About (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

(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 (PubChem CID 78385553) has the molecular formula C33H40O9 and a molecular weight of 580.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID78385553
Molecular FormulaC33H40O9
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name(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
SMILESCC(=O)OC1CC2C(OC(C)=O)C=C3CC(C)(C(=O)C(O)C(=C1C)C2(C)C)C(O)CC3OC(=O)C=Cc1ccccc1
InChIInChI=1S/C33H40O9/c1-18-24(40-19(2)34)15-23-26(41-20(3)35)14-22-17-33(6,31(39)30(38)29(18)32(23,4)5)27(36)16-25(22)42-28(37)13-12-21-10-8-7-9-11-21/h7-14,23-27,30,36,38H,15-17H2,1-6H3
InChIKeyVUHNOTKLJFCHFO-UHFFFAOYSA-N
XLogP3.87
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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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
[(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
[(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,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 5281829
[(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)-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,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
[(1R,3R,5S,7S,8R,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162838859
[(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
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
[(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 163035600

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC1CC2C(OC(C)=O)C=C3CC(C)(C(=O)C(O)C(=C1C)C2(C)C)C(O)CC3OC(=O)C=Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is VUHNOTKLJFCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O9/c1-18-24(40-19(2)34)15-23-26(41-20(3)35)14-22-17-33(6,31(39)30(38)29(18)32(23,4)5)27(36)16-25(22)42-28(37)13-12-21-10-8-7-9-11-21/h7-14,23-27,30,36,38H,15-17H2,1-6H3.
What are the key properties of (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?
(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 has a molecular weight of 580.67 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 78385553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).