(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one

C21H26O — CID 139080818

IUPAC(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
SMILESCC1=CCC[C@@]2(C)CC[C@H](C(=O)/C=C/c3ccccc3)C[C@H]12
InChIInChI=1S/C21H26O/c1-16-7-6-13-21(2)14-12-18(15-19(16)21)20(22)11-10-17-8-4-3-5-9-17/h3-5,7-11,18-19H,6,12-15H2,1-2H3/b11-10+/t18-,19+,21-/m0/s1
InChIKeyZIMGSPNDOUHTLN-WSSLVXAKSA-N
MW294.44 g/mol
LogP5.43
Rot. Bonds3

About (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 139080818) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
PubChem CID139080818
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
SMILESCC1=CCC[C@@]2(C)CC[C@H](C(=O)/C=C/c3ccccc3)C[C@H]12
InChIInChI=1S/C21H26O/c1-16-7-6-13-21(2)14-12-18(15-19(16)21)20(22)11-10-17-8-4-3-5-9-17/h3-5,7-11,18-19H,6,12-15H2,1-2H3/b11-10+/t18-,19+,21-/m0/s1
InChIKeyZIMGSPNDOUHTLN-WSSLVXAKSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one (CID 139080818) is (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one is CC1=CCC[C@@]2(C)CC[C@H](C(=O)/C=C/c3ccccc3)C[C@H]12.
What is the InChIKey of (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ZIMGSPNDOUHTLN-WSSLVXAKSA-N. The full InChI is InChI=1S/C21H26O/c1-16-7-6-13-21(2)14-12-18(15-19(16)21)20(22)11-10-17-8-4-3-5-9-17/h3-5,7-11,18-19H,6,12-15H2,1-2H3/b11-10+/t18-,19+,21-/m0/s1.
What are the key properties of (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 294.44 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 139080818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).