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

C29H36O4 — CID 56680010

IUPAC[(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
SMILESC/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C/c2ccccc2)C(=O)/C(C)=C/[C@H]2[C@H](CC1)C2(C)C
InChIInChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(32)29(17-20(3)26(31)24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,31H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23-,24-,26-,29+/m0/s1
InChIKeyCECZLHJZSYFSLY-GHZVEZLISA-N
MW448.60 g/mol
LogP5.53
Rot. Bonds3

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

[(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate (PubChem CID 56680010) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID56680010
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name[(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
SMILESC/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C/c2ccccc2)C(=O)/C(C)=C/[C@H]2[C@H](CC1)C2(C)C
InChIInChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(32)29(17-20(3)26(31)24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,31H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23-,24-,26-,29+/m0/s1
InChIKeyCECZLHJZSYFSLY-GHZVEZLISA-N
XLogP5.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-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,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate (CID 56680010) is [(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate is C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C/c2ccccc2)C(=O)/C(C)=C/[C@H]2[C@H](CC1)C2(C)C.
What is the InChIKey of [(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate?
The InChIKey is CECZLHJZSYFSLY-GHZVEZLISA-N. The full InChI is InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(32)29(17-20(3)26(31)24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,31H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23-,24-,26-,29+/m0/s1.
What are the key properties of [(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate?
[(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate has a molecular weight of 448.60 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 56680010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).