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

C20H30O3 — CID 11244069

IUPACethyl 3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-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@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)CC(=O)OCC
InChIInChI=1S/C20H30O3/c1-5-7-16-10-9-15-12-14(3)8-11-17(15)20(16,4)18(21)13-19(22)23-6-2/h5,7,9-10,14-17H,6,8,11-13H2,1-4H3/b7-5+/t14-,15-,16-,17-,20-/m1/s1
InChIKeyCROSJIVHXRGBKC-PLELZFPHSA-N
MW318.46 g/mol
LogP4.33
Rot. Bonds5

About ethyl 3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-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)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate (PubChem CID 11244069) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is ethyl 3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-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)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
PubChem CID11244069
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Nameethyl 3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-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@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)CC(=O)OCC
InChIInChI=1S/C20H30O3/c1-5-7-16-10-9-15-12-14(3)8-11-17(15)20(16,4)18(21)13-19(22)23-6-2/h5,7,9-10,14-17H,6,8,11-13H2,1-4H3/b7-5+/t14-,15-,16-,17-,20-/m1/s1
InChIKeyCROSJIVHXRGBKC-PLELZFPHSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.33
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)-1,6-dimethyl-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

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CID 3032412
Oblongolide
CID 176630
[(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
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone
CID 73106016
[3-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-oxopropyl] acetate
CID 101728766
methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicene-4-carboxylate
CID 22294826
methyl (1S,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145989231
methyl (1R,4aS,4bR,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
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Oblongolide G
CID 11637688
[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 45100731
[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
CID 45258435

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-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)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate (CID 11244069) is ethyl 3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-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)-1,6-dimethyl-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)-1,6-dimethyl-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@@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)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The InChIKey is CROSJIVHXRGBKC-PLELZFPHSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-7-16-10-9-15-12-14(3)8-11-17(15)20(16,4)18(21)13-19(22)23-6-2/h5,7,9-10,14-17H,6,8,11-13H2,1-4H3/b7-5+/t14-,15-,16-,17-,20-/m1/s1.
What are the key properties of ethyl 3-[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-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)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate has a molecular weight of 318.46 g/mol, XLogP of 4.33, 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)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate is sourced from PubChem (CID 11244069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).