(2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid

C25H38O2 — CID 139591237

IUPAC(2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid
SMILESC/C1=C/C[C@@H]2[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)C/C=C(\C)C/C=C2\[C@@H](C)CC[C@@H]12
InChIInChI=1S/C25H38O2/c1-16-6-9-20-17(2)7-10-21(20)18(3)8-11-23-22(19(4)24(26)27)13-15-25(23,5)14-12-16/h8-9,12,17,19,21-23H,6-7,10-11,13-15H2,1-5H3,(H,26,27)/b16-12+,18-8-,20-9-/t17-,19-,21-,22-,23+,25+/m0/s1
InChIKeyWKRVJDAEDJTSCC-BLKIYGGPSA-N
MW370.58 g/mol
LogP6.79
Rot. Bonds2

About (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid

(2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid (PubChem CID 139591237) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid
PubChem CID139591237
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid
SMILESC/C1=C/C[C@@H]2[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)C/C=C(\C)C/C=C2\[C@@H](C)CC[C@@H]12
InChIInChI=1S/C25H38O2/c1-16-6-9-20-17(2)7-10-21(20)18(3)8-11-23-22(19(4)24(26)27)13-15-25(23,5)14-12-16/h8-9,12,17,19,21-23H,6-7,10-11,13-15H2,1-5H3,(H,26,27)/b16-12+,18-8-,20-9-/t17-,19-,21-,22-,23+,25+/m0/s1
InChIKeyWKRVJDAEDJTSCC-BLKIYGGPSA-N
XLogP6.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid?
The IUPAC name of (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid (CID 139591237) is (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid is C/C1=C/C[C@@H]2[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)C/C=C(\C)C/C=C2\[C@@H](C)CC[C@@H]12.
What is the InChIKey of (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid?
The InChIKey is WKRVJDAEDJTSCC-BLKIYGGPSA-N. The full InChI is InChI=1S/C25H38O2/c1-16-6-9-20-17(2)7-10-21(20)18(3)8-11-23-22(19(4)24(26)27)13-15-25(23,5)14-12-16/h8-9,12,17,19,21-23H,6-7,10-11,13-15H2,1-5H3,(H,26,27)/b16-12+,18-8-,20-9-/t17-,19-,21-,22-,23+,25+/m0/s1.
What are the key properties of (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid?
(2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid has a molecular weight of 370.58 g/mol, XLogP of 6.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2Z,5R,6R,9S,11E,14E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanoic acid is sourced from PubChem (CID 139591237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).