[(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate

C29H36O5 — CID 56669871

IUPAC[(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
SMILESC/C1=C/C[C@H]2[C@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)/C=C/c1ccccc1)C2(C)C
InChIInChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)25(31)24(29)26(17)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22-,24+,25-,26-,29+/m0/s1
InChIKeyZBELSIALTHIOTO-CJTQUAIXSA-N
MW464.60 g/mol
LogP4.50
Rot. Bonds3

About [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate

[(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate (PubChem CID 56669871) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID56669871
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name[(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
SMILESC/C1=C/C[C@H]2[C@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)/C=C/c1ccccc1)C2(C)C
InChIInChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)25(31)24(29)26(17)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22-,24+,25-,26-,29+/m0/s1
InChIKeyZBELSIALTHIOTO-CJTQUAIXSA-N
XLogP4.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate (CID 56669871) is [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate is C/C1=C/C[C@H]2[C@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)/C=C/c1ccccc1)C2(C)C.
What is the InChIKey of [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ZBELSIALTHIOTO-CJTQUAIXSA-N. The full InChI is InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)25(31)24(29)26(17)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22-,24+,25-,26-,29+/m0/s1.
What are the key properties of [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate?
[(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate has a molecular weight of 464.60 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 56669871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).