[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

C33H40O8 — CID 10698187

IUPAC[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C33H40O8/c1-18-24(36)17-23-29(38)27-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(27,7)31(40-21(4)35)30(39-20(3)34)28(18)32(23,5)6/h8-14,23,25,27,29-31,38H,2,15-17H2,1,3-7H3/b14-13+/t23-,25-,27-,29+,30+,31-,33+/m0/s1
InChIKeySPZFWGXRAFVTPQ-ZQXBODBKSA-N
MW564.68 g/mol
LogP4.75
Rot. Bonds5

About [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 10698187) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID10698187
Molecular FormulaC33H40O8
Molecular Weight564.68 g/mol
Exact Mass564.27
IUPAC Name[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C33H40O8/c1-18-24(36)17-23-29(38)27-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(27,7)31(40-21(4)35)30(39-20(3)34)28(18)32(23,5)6/h8-14,23,25,27,29-31,38H,2,15-17H2,1,3-7H3/b14-13+/t23-,25-,27-,29+,30+,31-,33+/m0/s1
InChIKeySPZFWGXRAFVTPQ-ZQXBODBKSA-N
XLogP4.75
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-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 10698187) is [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is SPZFWGXRAFVTPQ-ZQXBODBKSA-N. The full InChI is InChI=1S/C33H40O8/c1-18-24(36)17-23-29(38)27-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(27,7)31(40-21(4)35)30(39-20(3)34)28(18)32(23,5)6/h8-14,23,25,27,29-31,38H,2,15-17H2,1,3-7H3/b14-13+/t23-,25-,27-,29+,30+,31-,33+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 564.68 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10698187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).