methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate

C17H28O3 — CID 135053742

IUPACmethyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate
SMILESCOC(=O)C(C)(C)CCCC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H28O3/c1-17(2,16(19)20-3)11-5-8-15(18)14-10-9-12-6-4-7-13(12)14/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyIHDARNLEKNBSKX-IHRRRGAJSA-N
MW280.41 g/mol
LogP3.75
Rot. Bonds6

About methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate

methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate (PubChem CID 135053742) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate
PubChem CID135053742
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate
SMILESCOC(=O)C(C)(C)CCCC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H28O3/c1-17(2,16(19)20-3)11-5-8-15(18)14-10-9-12-6-4-7-13(12)14/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyIHDARNLEKNBSKX-IHRRRGAJSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate?
The IUPAC name of methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate (CID 135053742) is methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate.
What is the SMILES notation for methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate?
The canonical SMILES for methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate is COC(=O)C(C)(C)CCCC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate?
The InChIKey is IHDARNLEKNBSKX-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H28O3/c1-17(2,16(19)20-3)11-5-8-15(18)14-10-9-12-6-4-7-13(12)14/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate?
methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate has a molecular weight of 280.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate is sourced from PubChem (CID 135053742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).