[(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

C37H46O10 — CID 25151175

IUPAC[(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C37H46O10/c1-20-17-27(43-22(3)38)33-35(46-25(6)41)32-21(2)34(45-24(5)40)29(47-30(42)16-15-26-13-11-10-12-14-26)19-37(32,9)18-28(44-23(4)39)31(20)36(33,7)8/h10-16,27-29,32-35H,2,17-19H2,1,3-9H3/b16-15+/t27-,28-,29+,32-,33-,34+,35-,37+/m0/s1
InChIKeyQTWVQHVPAKTARP-YTRUBSFUSA-N
MW650.77 g/mol
LogP5.69
Rot. Bonds7

About [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

[(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 25151175) has the molecular formula C37H46O10 and a molecular weight of 650.77 g/mol. Its IUPAC name is [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID25151175
Molecular FormulaC37H46O10
Molecular Weight650.77 g/mol
Exact Mass650.31
IUPAC Name[(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C37H46O10/c1-20-17-27(43-22(3)38)33-35(46-25(6)41)32-21(2)34(45-24(5)40)29(47-30(42)16-15-26-13-11-10-12-14-26)19-37(32,9)18-28(44-23(4)39)31(20)36(33,7)8/h10-16,27-29,32-35H,2,17-19H2,1,3-9H3/b16-15+/t27-,28-,29+,32-,33-,34+,35-,37+/m0/s1
InChIKeyQTWVQHVPAKTARP-YTRUBSFUSA-N
XLogP5.69
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 55.69
H-Bond Donors ≤ 50
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,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

(10,13-diacetyloxy-9-hydroxy-3,8,12,15,15-pentamethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 162836207
(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
[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
[(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
(2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
CID 85407082
[(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate
CID 162904302
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-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 101049521
[(1S,2R,3S,5S,8S,9R,10R)-2-acetyloxy-9,10-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 162976157
[(1S,2S,3R,5S,7S,8S,10S,14S)-2,5,10-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate
CID 11387633
[(1S,2S,3S,5S,8S,10R,14S)-2-acetyloxy-5-hydroxy-10-(3-hydroxybutan-2-yl)-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102441150

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (CID 25151175) is [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(C)=O)[C@H](OC(=O)/C=C/c2ccccc2)C[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is QTWVQHVPAKTARP-YTRUBSFUSA-N. The full InChI is InChI=1S/C37H46O10/c1-20-17-27(43-22(3)38)33-35(46-25(6)41)32-21(2)34(45-24(5)40)29(47-30(42)16-15-26-13-11-10-12-14-26)19-37(32,9)18-28(44-23(4)39)31(20)36(33,7)8/h10-16,27-29,32-35H,2,17-19H2,1,3-9H3/b16-15+/t27-,28-,29+,32-,33-,34+,35-,37+/m0/s1.
What are the key properties of [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
[(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 650.77 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 25151175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).