[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate

C35H42O10 — CID 15378565

IUPAC[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](OC(=O)/C=C/c4ccccc4)[C@@]4(CO4)[C@@H]13)C2(C)C
InChIInChI=1S/C35H42O10/c1-19-25(39)17-24-29(42-20(2)36)31-34(7,32(44-22(4)38)30(43-21(3)37)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(40)14-13-23-11-9-8-10-12-23/h8-14,24,26,29-32H,15-18H2,1-7H3/b14-13+/t24-,26-,29+,30+,31-,32-,34+,35-/m0/s1
InChIKeyUJCZSWXREVYNSG-LWXGZBIQSA-N
MW622.71 g/mol
LogP4.54
Rot. Bonds6

About [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate

[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate (PubChem CID 15378565) has the molecular formula C35H42O10 and a molecular weight of 622.71 g/mol. Its IUPAC name is [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate
PubChem CID15378565
Molecular FormulaC35H42O10
Molecular Weight622.71 g/mol
Exact Mass622.28
IUPAC Name[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](OC(=O)/C=C/c4ccccc4)[C@@]4(CO4)[C@@H]13)C2(C)C
InChIInChI=1S/C35H42O10/c1-19-25(39)17-24-29(42-20(2)36)31-34(7,32(44-22(4)38)30(43-21(3)37)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(40)14-13-23-11-9-8-10-12-23/h8-14,24,26,29-32H,15-18H2,1-7H3/b14-13+/t24-,26-,29+,30+,31-,32-,34+,35-/m0/s1
InChIKeyUJCZSWXREVYNSG-LWXGZBIQSA-N
XLogP4.54
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate (CID 15378565) is [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=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,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is UJCZSWXREVYNSG-LWXGZBIQSA-N. The full InChI is InChI=1S/C35H42O10/c1-19-25(39)17-24-29(42-20(2)36)31-34(7,32(44-22(4)38)30(43-21(3)37)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(40)14-13-23-11-9-8-10-12-23/h8-14,24,26,29-32H,15-18H2,1-7H3/b14-13+/t24-,26-,29+,30+,31-,32-,34+,35-/m0/s1.
What are the key properties of [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate?
[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 622.71 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 15378565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).