[(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

C35H44O10 — CID 163194140

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](O)[C@]3(C)CC[C@H](OC(=O)/C=C\c4ccccc4)[C@]4(CO4)[C@@H]13)C2(C)C
InChIInChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-29(43-21(3)37)31-34(7,32(40)30(44-22(4)38)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13-/t24-,25-,26-,29+,30+,31-,32-,34+,35+/m0/s1
InChIKeyNAZLSPYUXIUGSY-HEPCLBCDSA-N
MW624.73 g/mol
LogP4.33
Rot. Bonds6

About [(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

[(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 (PubChem CID 163194140) has the molecular formula C35H44O10 and a molecular weight of 624.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163194140
Molecular FormulaC35H44O10
Molecular Weight624.73 g/mol
Exact Mass624.29
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](O)[C@]3(C)CC[C@H](OC(=O)/C=C\c4ccccc4)[C@]4(CO4)[C@@H]13)C2(C)C
InChIInChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-29(43-21(3)37)31-34(7,32(40)30(44-22(4)38)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13-/t24-,25-,26-,29+,30+,31-,32-,34+,35+/m0/s1
InChIKeyNAZLSPYUXIUGSY-HEPCLBCDSA-N
XLogP4.33
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.73
LogP ≤ 54.33
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[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,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
(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
(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
[(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,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
[(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
[(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
(2,10,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(methylamino)-3-phenylpropanoate
CID 85407801
[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
CID 163106200

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](O)[C@]3(C)CC[C@H](OC(=O)/C=C\c4ccccc4)[C@]4(CO4)[C@@H]13)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is NAZLSPYUXIUGSY-HEPCLBCDSA-N. The full InChI is InChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-29(43-21(3)37)31-34(7,32(40)30(44-22(4)38)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13-/t24-,25-,26-,29+,30+,31-,32-,34+,35+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 624.73 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163194140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).