methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate

C16H24O3 — CID 134835336

IUPACmethyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C16H24O3/c1-10-4-7-13-12(8-10)6-5-11(2)16(13)14(17)9-15(18)19-3/h5-6,10-13,16H,4,7-9H2,1-3H3/t10-,11-,12-,13-,16-/m0/s1
InChIKeyYMMNFEAGVWQMHQ-YTORKDELSA-N
MW264.36 g/mol
LogP2.99
Rot. Bonds3

About methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate

methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate (PubChem CID 134835336) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate
PubChem CID134835336
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C16H24O3/c1-10-4-7-13-12(8-10)6-5-11(2)16(13)14(17)9-15(18)19-3/h5-6,10-13,16H,4,7-9H2,1-3H3/t10-,11-,12-,13-,16-/m0/s1
InChIKeyYMMNFEAGVWQMHQ-YTORKDELSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.99
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 methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate (CID 134835336) is methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate is COC(=O)CC(=O)[C@@H]1[C@H]2CC[C@H](C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate?
The InChIKey is YMMNFEAGVWQMHQ-YTORKDELSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-4-7-13-12(8-10)6-5-11(2)16(13)14(17)9-15(18)19-3/h5-6,10-13,16H,4,7-9H2,1-3H3/t10-,11-,12-,13-,16-/m0/s1.
What are the key properties of methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate?
methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate has a molecular weight of 264.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate is sourced from PubChem (CID 134835336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).