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

C17H26O3 — CID 135034665

IUPACethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H26O3/c1-4-20-16(19)11-15(18)17(3)12(2)9-10-13-7-5-6-8-14(13)17/h9-10,12-14H,4-8,11H2,1-3H3/t12-,13+,14-,17-/m1/s1
InChIKeyBBKYRFCGXKMHQF-UMPJEAMMSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds4

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

ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate (PubChem CID 135034665) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
PubChem CID135034665
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H26O3/c1-4-20-16(19)11-15(18)17(3)12(2)9-10-13-7-5-6-8-14(13)17/h9-10,12-14H,4-8,11H2,1-3H3/t12-,13+,14-,17-/m1/s1
InChIKeyBBKYRFCGXKMHQF-UMPJEAMMSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
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'}

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Related Compounds

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CID 145971665
[(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-methylbutanoate
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PI 200
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[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
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[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
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3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate (CID 135034665) is ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21.
What is the InChIKey of ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The InChIKey is BBKYRFCGXKMHQF-UMPJEAMMSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-20-16(19)11-15(18)17(3)12(2)9-10-13-7-5-6-8-14(13)17/h9-10,12-14H,4-8,11H2,1-3H3/t12-,13+,14-,17-/m1/s1.
What are the key properties of ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate is sourced from PubChem (CID 135034665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).