[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate

C24H32O3 — CID 14705342

IUPAC[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESCC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C
InChIInChI=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/h8-14,17-18,22H,7,15H2,1-6H3/b10-8+,11-9+/t17-,18-,22-,24+/m0/s1
InChIKeyOPSLYPDRADIUGV-ZBUJUHMUSA-N
MW368.52 g/mol
LogP5.50
Rot. Bonds5

About [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate

[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (PubChem CID 14705342) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
PubChem CID14705342
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESCC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C
InChIInChI=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/h8-14,17-18,22H,7,15H2,1-6H3/b10-8+,11-9+/t17-,18-,22-,24+/m0/s1
InChIKeyOPSLYPDRADIUGV-ZBUJUHMUSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The IUPAC name of [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate (CID 14705342) is [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate.
What is the SMILES notation for [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The canonical SMILES for [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is CC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The InChIKey is OPSLYPDRADIUGV-ZBUJUHMUSA-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/h8-14,17-18,22H,7,15H2,1-6H3/b10-8+,11-9+/t17-,18-,22-,24+/m0/s1.
What are the key properties of [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate has a molecular weight of 368.52 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate is sourced from PubChem (CID 14705342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).