[(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate

C31H38O6 — CID 155569207

IUPAC[(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]3[C@H]1O)C2(C)C
InChIInChI=1S/C31H38O6/c1-18-12-14-23-24(30(23,5)6)16-19(2)29(35)31(37-21(4)32)17-20(3)28(26(31)27(18)34)36-25(33)15-13-22-10-8-7-9-11-22/h7-11,13,15-16,20,23-24,26-28,34H,1,12,14,17H2,2-6H3/b15-13+,19-16+/t20-,23-,24+,26-,27-,28-,31+/m0/s1
InChIKeyPNTZNYAZPFEWIO-QXRALERCSA-N
MW506.64 g/mol
LogP5.07
Rot. Bonds4

About [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate

[(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 155569207) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
PubChem CID155569207
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name[(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]3[C@H]1O)C2(C)C
InChIInChI=1S/C31H38O6/c1-18-12-14-23-24(30(23,5)6)16-19(2)29(35)31(37-21(4)32)17-20(3)28(26(31)27(18)34)36-25(33)15-13-22-10-8-7-9-11-22/h7-11,13,15-16,20,23-24,26-28,34H,1,12,14,17H2,2-6H3/b15-13+,19-16+/t20-,23-,24+,26-,27-,28-,31+/m0/s1
InChIKeyPNTZNYAZPFEWIO-QXRALERCSA-N
XLogP5.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate (CID 155569207) is [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate is C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]3[C@H]1O)C2(C)C.
What is the InChIKey of [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is PNTZNYAZPFEWIO-QXRALERCSA-N. The full InChI is InChI=1S/C31H38O6/c1-18-12-14-23-24(30(23,5)6)16-19(2)29(35)31(37-21(4)32)17-20(3)28(26(31)27(18)34)36-25(33)15-13-22-10-8-7-9-11-22/h7-11,13,15-16,20,23-24,26-28,34H,1,12,14,17H2,2-6H3/b15-13+,19-16+/t20-,23-,24+,26-,27-,28-,31+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate?
[(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 506.64 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155569207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).