(E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one

C22H30O3 — CID 169025521

IUPAC(E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one
SMILESCC1(CC(=O)/C=C/c2ccccc2)C2CCCC[C@@]2(C)[C@H](O)C[C@H]1O
InChIInChI=1S/C22H30O3/c1-21-13-7-6-10-18(21)22(2,20(25)14-19(21)24)15-17(23)12-11-16-8-4-3-5-9-16/h3-5,8-9,11-12,18-20,24-25H,6-7,10,13-15H2,1-2H3/b12-11+/t18?,19-,20-,21-,22?/m1/s1
InChIKeyWPKJDGCBVQLIEQ-WVFXCRFXSA-N
MW342.48 g/mol
LogP3.99
Rot. Bonds4

About (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one

(E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one (PubChem CID 169025521) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one
PubChem CID169025521
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one
SMILESCC1(CC(=O)/C=C/c2ccccc2)C2CCCC[C@@]2(C)[C@H](O)C[C@H]1O
InChIInChI=1S/C22H30O3/c1-21-13-7-6-10-18(21)22(2,20(25)14-19(21)24)15-17(23)12-11-16-8-4-3-5-9-16/h3-5,8-9,11-12,18-20,24-25H,6-7,10,13-15H2,1-2H3/b12-11+/t18?,19-,20-,21-,22?/m1/s1
InChIKeyWPKJDGCBVQLIEQ-WVFXCRFXSA-N
XLogP3.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one with MolForge

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Related Compounds

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CID 139080818
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one (CID 169025521) is (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one is CC1(CC(=O)/C=C/c2ccccc2)C2CCCC[C@@]2(C)[C@H](O)C[C@H]1O.
What is the InChIKey of (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one?
The InChIKey is WPKJDGCBVQLIEQ-WVFXCRFXSA-N. The full InChI is InChI=1S/C22H30O3/c1-21-13-7-6-10-18(21)22(2,20(25)14-19(21)24)15-17(23)12-11-16-8-4-3-5-9-16/h3-5,8-9,11-12,18-20,24-25H,6-7,10,13-15H2,1-2H3/b12-11+/t18?,19-,20-,21-,22?/m1/s1.
What are the key properties of (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one?
(E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one has a molecular weight of 342.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,4R,4aR)-2,4-dihydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 169025521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).