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

C37H46O9 — CID 10770345

IUPAC[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-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(=O)CC)[C@H](OC(=O)CC)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C37H46O9/c1-9-28(40)45-34-31-21(3)26(39)20-25(36(31,6)7)33(43-23(5)38)32-22(4)27(18-19-37(32,8)35(34)46-29(41)10-2)44-30(42)17-16-24-14-12-11-13-15-24/h11-17,25,27,32-35H,4,9-10,18-20H2,1-3,5-8H3/b17-16+/t25-,27-,32-,33+,34+,35-,37+/m0/s1
InChIKeyTWJWXDHCIYLGIX-OKEBUPLQSA-N
MW634.77 g/mol
LogP6.10
Rot. Bonds8

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

[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 10770345) has the molecular formula C37H46O9 and a molecular weight of 634.77 g/mol. Its IUPAC name is [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-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)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID10770345
Molecular FormulaC37H46O9
Molecular Weight634.77 g/mol
Exact Mass634.31
IUPAC Name[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-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(=O)CC)[C@H](OC(=O)CC)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C37H46O9/c1-9-28(40)45-34-31-21(3)26(39)20-25(36(31,6)7)33(43-23(5)38)32-22(4)27(18-19-37(32,8)35(34)46-29(41)10-2)44-30(42)17-16-24-14-12-11-13-15-24/h11-17,25,27,32-35H,4,9-10,18-20H2,1-3,5-8H3/b17-16+/t25-,27-,32-,33+,34+,35-,37+/m0/s1
InChIKeyTWJWXDHCIYLGIX-OKEBUPLQSA-N
XLogP6.10
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-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)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-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)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate (CID 10770345) is [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-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)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-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)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-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(=O)CC)[C@H](OC(=O)CC)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is TWJWXDHCIYLGIX-OKEBUPLQSA-N. The full InChI is InChI=1S/C37H46O9/c1-9-28(40)45-34-31-21(3)26(39)20-25(36(31,6)7)33(43-23(5)38)32-22(4)27(18-19-37(32,8)35(34)46-29(41)10-2)44-30(42)17-16-24-14-12-11-13-15-24/h11-17,25,27,32-35H,4,9-10,18-20H2,1-3,5-8H3/b17-16+/t25-,27-,32-,33+,34+,35-,37+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate?
[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 634.77 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-di(propanoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10770345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).