[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate

C33H40O9 — CID 162982821

IUPAC[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C
InChIInChI=1S/C33H40O9/c1-17-23(36)15-22-28(40-19(3)34)33-18(2)24(42-26(38)14-13-21-11-9-8-10-12-21)16-25(37)31(33,7)27(39)29(41-20(4)35)32(17,33)30(22,5)6/h8-14,17,22,24-25,27-29,37,39H,2,15-16H2,1,3-7H3/b14-13+/t17-,22+,24+,25+,27+,28-,29+,31+,32-,33-/m1/s1
InChIKeyMHWJAUUEBKMEPY-XWHQTPSJSA-N
MW580.67 g/mol
LogP3.41
Rot. Bonds5

About [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate

[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate (PubChem CID 162982821) has the molecular formula C33H40O9 and a molecular weight of 580.67 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID162982821
Molecular FormulaC33H40O9
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C
InChIInChI=1S/C33H40O9/c1-17-23(36)15-22-28(40-19(3)34)33-18(2)24(42-26(38)14-13-21-11-9-8-10-12-21)16-25(37)31(33,7)27(39)29(41-20(4)35)32(17,33)30(22,5)6/h8-14,17,22,24-25,27-29,37,39H,2,15-16H2,1,3-7H3/b14-13+/t17-,22+,24+,25+,27+,28-,29+,31+,32-,33-/m1/s1
InChIKeyMHWJAUUEBKMEPY-XWHQTPSJSA-N
XLogP3.41
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 ≤ 53.41
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'}

Analyze [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] 3-phenylprop-2-enoate
CID 163006316
[(1S,2R,3R,4R,7S,9R,10R,11R,14S)-10-acetyloxy-2-benzoyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-3-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] benzoate
CID 10628733
[(1R,2R,3R,4R,7S,9S,11R,14S)-2,3-diacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
CID 10875292
[(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
[(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
CID 162964175
[(1R,2S,3R,4S,5S,7S,9R,10R,11R,14S)-3,5,10-triacetyloxy-2-hydroxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
CID 163188680
[(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
[(1R,2S,3R,4R,7S,9R,10R,11R,14R)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
CID 100991635
(2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl) 3-phenylprop-2-enoate
CID 85448809
(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
(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 163002649
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate (CID 162982821) is [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C.
What is the InChIKey of [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate?
The InChIKey is MHWJAUUEBKMEPY-XWHQTPSJSA-N. The full InChI is InChI=1S/C33H40O9/c1-17-23(36)15-22-28(40-19(3)34)33-18(2)24(42-26(38)14-13-21-11-9-8-10-12-21)16-25(37)31(33,7)27(39)29(41-20(4)35)32(17,33)30(22,5)6/h8-14,17,22,24-25,27-29,37,39H,2,15-16H2,1,3-7H3/b14-13+/t17-,22+,24+,25+,27+,28-,29+,31+,32-,33-/m1/s1.
What are the key properties of [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate?
[(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate has a molecular weight of 580.67 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,7S,9S,10R,11R,14S)-2,10-diacetyloxy-3,5-dihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 162982821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).