[(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate

C24H32O3 — CID 163091963

About [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate

[(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (PubChem CID 163091963) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.

Molecular Properties

• Compound Name: [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
• PubChem CID: 163091963
• Molecular Formula: C24H32O3
• Molecular Weight: 368.52 g/mol
• Exact Mass: 368.24
• IUPAC Name: [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
• SMILES: C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@@H](C)CC)[C@@H]2C
• InChI: InChI=1S/C24H32O3/c1-7-17(4)10-8-9-11-23(26)27-22-13-12-19-14-21(25)20(16(2)3)15-24(19,6)18(22)5/h8-14,17-18,20,22H,2,7,15H2,1,3-6H3/b10-8+,11-9+/t17-,18-,20+,22-,24+/m0/s1
• InChIKey: ICTLXILJPBBAPB-KIPNYWITSA-N
• XLogP: 5.36
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?

The IUPAC name of [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (CID 163091963) is [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.

What is the SMILES notation for [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?

The canonical SMILES for [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@@H](C)CC)[C@@H]2C.

What is the InChIKey of [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?

The InChIKey is ICTLXILJPBBAPB-KIPNYWITSA-N. The full InChI is InChI=1S/C24H32O3/c1-7-17(4)10-8-9-11-23(26)27-22-13-12-19-14-21(25)20(16(2)3)15-24(19,6)18(22)5/h8-14,17-18,20,22H,2,7,15H2,1,3-6H3/b10-8+,11-9+/t17-,18-,20+,22-,24+/m0/s1.

What are the key properties of [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?

[(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate has a molecular weight of 368.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is sourced from PubChem (CID 163091963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).