methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate

C19H28O3 — CID 6918449

IUPACmethyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@H]1[C@H]2[C@H](C)[C@@H](O)[C@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H28O3/c1-12-9-10-15-11-13(2)19(21)14(3)18(15)16(12)7-5-6-8-17(20)22-4/h5-10,12-16,18-19,21H,11H2,1-4H3/b7-5+,8-6+/t12-,13+,14-,15-,16-,18-,19-/m0/s1
InChIKeyQHLKFSYCJIWJAQ-KPXDCOTISA-N
MW304.43 g/mol
LogP3.36
Rot. Bonds3

About methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate

methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate (PubChem CID 6918449) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate
PubChem CID6918449
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@H]1[C@H]2[C@H](C)[C@@H](O)[C@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H28O3/c1-12-9-10-15-11-13(2)19(21)14(3)18(15)16(12)7-5-6-8-17(20)22-4/h5-10,12-16,18-19,21H,11H2,1-4H3/b7-5+,8-6+/t12-,13+,14-,15-,16-,18-,19-/m0/s1
InChIKeyQHLKFSYCJIWJAQ-KPXDCOTISA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate (CID 6918449) is methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate is COC(=O)/C=C/C=C/[C@@H]1[C@H]2[C@H](C)[C@@H](O)[C@H](C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate?
The InChIKey is QHLKFSYCJIWJAQ-KPXDCOTISA-N. The full InChI is InChI=1S/C19H28O3/c1-12-9-10-15-11-13(2)19(21)14(3)18(15)16(12)7-5-6-8-17(20)22-4/h5-10,12-16,18-19,21H,11H2,1-4H3/b7-5+,8-6+/t12-,13+,14-,15-,16-,18-,19-/m0/s1.
What are the key properties of methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate?
methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate has a molecular weight of 304.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 6918449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).