(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate

C24H30O3 — CID 163002742

IUPAC(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
SMILESCC(C)C1CCC2(C)CCC=C(C=O)C2C1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H30O3/c1-17(2)20-13-15-24(3)14-7-10-19(16-25)22(24)23(20)27-21(26)12-11-18-8-5-4-6-9-18/h4-6,8-12,16-17,20,22-23H,7,13-15H2,1-3H3
InChIKeyQAPDDLVCXDEXCQ-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.22
Rot. Bonds5

About (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate

(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate (PubChem CID 163002742) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
PubChem CID163002742
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
SMILESCC(C)C1CCC2(C)CCC=C(C=O)C2C1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H30O3/c1-17(2)20-13-15-24(3)14-7-10-19(16-25)22(24)23(20)27-21(26)12-11-18-8-5-4-6-9-18/h4-6,8-12,16-17,20,22-23H,7,13-15H2,1-3H3
InChIKeyQAPDDLVCXDEXCQ-UHFFFAOYSA-N
XLogP5.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate with MolForge

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Related Compounds

(4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-(4-hydroxyphenyl)prop-2-enoate
CID 72762271
[(1R,2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 127050891
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[(1R,2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-2-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 14164929
(4,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162915314
(7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
CID 162864920
(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
CID 163028114
[(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163016032
[(1R,2R,3S,4R,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-phenylprop-2-enoate
CID 162947905
(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
[4-[(E)-3-[[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3-oxoprop-1-enyl]phenyl] (Z)-hexadec-9-enoate
CID 11169395
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982

Frequently Asked Questions

What is the IUPAC name of (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate?
The IUPAC name of (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate (CID 163002742) is (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate is CC(C)C1CCC2(C)CCC=C(C=O)C2C1OC(=O)C=Cc1ccccc1.
What is the InChIKey of (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate?
The InChIKey is QAPDDLVCXDEXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-17(2)20-13-15-24(3)14-7-10-19(16-25)22(24)23(20)27-21(26)12-11-18-8-5-4-6-9-18/h4-6,8-12,16-17,20,22-23H,7,13-15H2,1-3H3.
What are the key properties of (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate?
(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 163002742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).