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

C31H40O6 — CID 118737214

IUPAC[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C
InChIInChI=1S/C31H40O6/c1-7-24(32)36-28-20(4)17-31(35)26(28)27(37-25(33)16-21-11-9-8-10-12-21)18(2)13-14-22-23(30(22,5)6)15-19(3)29(31)34/h8-12,15,20,22-23,26-28,35H,2,7,13-14,16-17H2,1,3-6H3/b19-15+/t20-,22-,23+,26-,27-,28-,31+/m0/s1
InChIKeySALMAXRXMSBKQG-HFVPVWBUSA-N
MW508.66 g/mol
LogP4.99
Rot. Bonds5

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

[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate (PubChem CID 118737214) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate
PubChem CID118737214
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C
InChIInChI=1S/C31H40O6/c1-7-24(32)36-28-20(4)17-31(35)26(28)27(37-25(33)16-21-11-9-8-10-12-21)18(2)13-14-22-23(30(22,5)6)15-19(3)29(31)34/h8-12,15,20,22-23,26-28,35H,2,7,13-14,16-17H2,1,3-6H3/b19-15+/t20-,22-,23+,26-,27-,28-,31+/m0/s1
InChIKeySALMAXRXMSBKQG-HFVPVWBUSA-N
XLogP4.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate?
The IUPAC name of [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate (CID 118737214) is [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate.
What is the SMILES notation for [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate?
The canonical SMILES for [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate is C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C.
What is the InChIKey of [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate?
The InChIKey is SALMAXRXMSBKQG-HFVPVWBUSA-N. The full InChI is InChI=1S/C31H40O6/c1-7-24(32)36-28-20(4)17-31(35)26(28)27(37-25(33)16-21-11-9-8-10-12-21)18(2)13-14-22-23(30(22,5)6)15-19(3)29(31)34/h8-12,15,20,22-23,26-28,35H,2,7,13-14,16-17H2,1,3-6H3/b19-15+/t20-,22-,23+,26-,27-,28-,31+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate?
[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate has a molecular weight of 508.66 g/mol, XLogP of 4.99, 5 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,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate is sourced from PubChem (CID 118737214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).