ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate

C21H32O3 — CID 134954776

IUPACethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
SMILESC/C=C/[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)CC(=O)OCC
InChIInChI=1S/C21H32O3/c1-6-8-17-15(4)12-16-11-14(3)9-10-18(16)21(17,5)19(22)13-20(23)24-7-2/h6,8,12,14,16-18H,7,9-11,13H2,1-5H3/b8-6+/t14-,16+,17-,18-,21-/m1/s1
InChIKeyYICGXUALLLUWTA-VQAJWBNLSA-N
MW332.48 g/mol
LogP4.72
Rot. Bonds5

About ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate

ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate (PubChem CID 134954776) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
PubChem CID134954776
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Nameethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
SMILESC/C=C/[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)CC(=O)OCC
InChIInChI=1S/C21H32O3/c1-6-8-17-15(4)12-16-11-14(3)9-10-18(16)21(17,5)19(22)13-20(23)24-7-2/h6,8,12,14,16-18H,7,9-11,13H2,1-5H3/b8-6+/t14-,16+,17-,18-,21-/m1/s1
InChIKeyYICGXUALLLUWTA-VQAJWBNLSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate with MolForge

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Related Compounds

Ethyl abietate
CID 61182
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
Methyl isodextropimarate
CID 13710744
Methyl dihydroabietate
CID 22216196
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylpentanoate
CID 145971665
[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 11210127
Garcinielliptone O
CID 11246286
methyl (1R,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 73350768

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate (CID 134954776) is ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate is C/C=C/[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The InChIKey is YICGXUALLLUWTA-VQAJWBNLSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-8-17-15(4)12-16-11-14(3)9-10-18(16)21(17,5)19(22)13-20(23)24-7-2/h6,8,12,14,16-18H,7,9-11,13H2,1-5H3/b8-6+/t14-,16+,17-,18-,21-/m1/s1.
What are the key properties of ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate has a molecular weight of 332.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate is sourced from PubChem (CID 134954776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).