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

C18H29NO4 — CID 10969369

IUPACmethyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitropentanoate
SMILESCOC(=O)C(CC(C)[N+](=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIInChI=1S/C18H29NO4/c1-11-5-7-14-12(2)6-8-15(16(14)9-11)17(18(20)23-4)10-13(3)19(21)22/h9,12-17H,5-8,10H2,1-4H3/t12-,13?,14+,15-,16+,17?/m1/s1
InChIKeyMFGQXZTWABVAQS-KWXFLVIGSA-N
MW323.43 g/mol
LogP3.85
Rot. Bonds5

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

methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitropentanoate (PubChem CID 10969369) has the molecular formula C18H29NO4 and a molecular weight of 323.43 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-nitropentanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitropentanoate
PubChem CID10969369
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namemethyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitropentanoate
SMILESCOC(=O)C(CC(C)[N+](=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIInChI=1S/C18H29NO4/c1-11-5-7-14-12(2)6-8-15(16(14)9-11)17(18(20)23-4)10-13(3)19(21)22/h9,12-17H,5-8,10H2,1-4H3/t12-,13?,14+,15-,16+,17?/m1/s1
InChIKeyMFGQXZTWABVAQS-KWXFLVIGSA-N
XLogP3.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.85
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-nitropentanoate?
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-nitropentanoate (CID 10969369) is methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitropentanoate.
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-nitropentanoate?
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-nitropentanoate is COC(=O)C(CC(C)[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-nitropentanoate?
The InChIKey is MFGQXZTWABVAQS-KWXFLVIGSA-N. The full InChI is InChI=1S/C18H29NO4/c1-11-5-7-14-12(2)6-8-15(16(14)9-11)17(18(20)23-4)10-13(3)19(21)22/h9,12-17H,5-8,10H2,1-4H3/t12-,13?,14+,15-,16+,17?/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-nitropentanoate?
methyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-4-nitropentanoate has a molecular weight of 323.43 g/mol, XLogP of 3.85, 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-nitropentanoate is sourced from PubChem (CID 10969369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).