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

C17H27NO4 — CID 11758672

IUPACmethyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate
SMILESCOC(=O)C(CC[N+](=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIInChI=1S/C17H27NO4/c1-11-4-6-13-12(2)5-7-14(16(13)10-11)15(17(19)22-3)8-9-18(20)21/h10,12-16H,4-9H2,1-3H3/t12-,13+,14+,15?,16+/m1/s1
InChIKeyRHIVCKATDSKNLL-GDOYIGSPSA-N
MW309.41 g/mol
LogP3.46
Rot. Bonds5

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

methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate (PubChem CID 11758672) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate
PubChem CID11758672
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate
SMILESCOC(=O)C(CC[N+](=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIInChI=1S/C17H27NO4/c1-11-4-6-13-12(2)5-7-14(16(13)10-11)15(17(19)22-3)8-9-18(20)21/h10,12-16H,4-9H2,1-3H3/t12-,13+,14+,15?,16+/m1/s1
InChIKeyRHIVCKATDSKNLL-GDOYIGSPSA-N
XLogP3.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate?
The IUPAC name of methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate (CID 11758672) is methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate.
What is the SMILES notation for methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate?
The canonical SMILES for methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate is COC(=O)C(CC[N+](=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21.
What is the InChIKey of methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate?
The InChIKey is RHIVCKATDSKNLL-GDOYIGSPSA-N. The full InChI is InChI=1S/C17H27NO4/c1-11-4-6-13-12(2)5-7-14(16(13)10-11)15(17(19)22-3)8-9-18(20)21/h10,12-16H,4-9H2,1-3H3/t12-,13+,14+,15?,16+/m1/s1.
What are the key properties of methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate?
methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate has a molecular weight of 309.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitrobutanoate is sourced from PubChem (CID 11758672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).