[(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

C35H42O11 — CID 163188680

IUPAC[(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
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]34O[C@]3(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C4(C)C
InChIInChI=1S/C35H42O11/c1-18-24(45-27(40)15-14-22-12-10-9-11-13-22)17-26(42-19(2)36)33(7)28(18)29(43-20(3)37)23-16-25(39)34(8)35(46-34,32(23,5)6)30(41)31(33)44-21(4)38/h9-15,23-24,26,28-31,41H,1,16-17H2,2-8H3/b15-14+/t23-,24-,26-,28-,29+,30-,31-,33+,34+,35-/m0/s1
InChIKeyZTLMHJOMTFGQHV-NIRXFZQSSA-N
MW638.71 g/mol
LogP3.51
Rot. Bonds6

About [(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

[(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 (PubChem CID 163188680) has the molecular formula C35H42O11 and a molecular weight of 638.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163188680
Molecular FormulaC35H42O11
Molecular Weight638.71 g/mol
Exact Mass638.27
IUPAC Name[(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
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]34O[C@]3(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C4(C)C
InChIInChI=1S/C35H42O11/c1-18-24(45-27(40)15-14-22-12-10-9-11-13-22)17-26(42-19(2)36)33(7)28(18)29(43-20(3)37)23-16-25(39)34(8)35(46-34,32(23,5)6)30(41)31(33)44-21(4)38/h9-15,23-24,26,28-31,41H,1,16-17H2,2-8H3/b15-14+/t23-,24-,26-,28-,29+,30-,31-,33+,34+,35-/m0/s1
InChIKeyZTLMHJOMTFGQHV-NIRXFZQSSA-N
XLogP3.51
TPSA155.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
CID 6326132
[(1S,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-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 162841399
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 5321691
[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12R,15R)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
CID 162838200
[(1S,2R,3R,4R,5R,6S,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3-dihydroxy-1,15-dimethyl-9,14-dioxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] 3-phenylprop-2-enoate
CID 162950945
[(1S,2R,3R,4S,5R,6R,8S,10R,11S,12S,15S)-4,6,11-triacetyloxy-5-(acetyloxymethyl)-2,3,12-trihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (Z)-3-phenylprop-2-enoate
CID 163102999
[(1R,2R,3R,5S,8R,9R,10S,11S)-2,9,10,13-tetraacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (Z)-3-phenylprop-2-enoate
CID 163054352
[(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
[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
CID 100915153

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]34O[C@]3(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C4(C)C.
What is the InChIKey of [(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?
The InChIKey is ZTLMHJOMTFGQHV-NIRXFZQSSA-N. The full InChI is InChI=1S/C35H42O11/c1-18-24(45-27(40)15-14-22-12-10-9-11-13-22)17-26(42-19(2)36)33(7)28(18)29(43-20(3)37)23-16-25(39)34(8)35(46-34,32(23,5)6)30(41)31(33)44-21(4)38/h9-15,23-24,26,28-31,41H,1,16-17H2,2-8H3/b15-14+/t23-,24-,26-,28-,29+,30-,31-,33+,34+,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.71 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163188680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).