(3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C13H21NO4 — CID 10777399

IUPAC(3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCOC[C@H]1[C@@H](C)C(=O)C[C@@H]2CCCC[C@@]21[N+](=O)[O-]
InChIInChI=1S/C13H21NO4/c1-9-11(8-18-2)13(14(16)17)6-4-3-5-10(13)7-12(9)15/h9-11H,3-8H2,1-2H3/t9-,10+,11+,13-/m1/s1
InChIKeyWQBMGNMFBQQNNV-MPPDQPJWSA-N
MW255.31 g/mol
LogP2.06
Rot. Bonds3

About (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 10777399) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID10777399
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCOC[C@H]1[C@@H](C)C(=O)C[C@@H]2CCCC[C@@]21[N+](=O)[O-]
InChIInChI=1S/C13H21NO4/c1-9-11(8-18-2)13(14(16)17)6-4-3-5-10(13)7-12(9)15/h9-11H,3-8H2,1-2H3/t9-,10+,11+,13-/m1/s1
InChIKeyWQBMGNMFBQQNNV-MPPDQPJWSA-N
XLogP2.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 10777399) is (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is COC[C@H]1[C@@H](C)C(=O)C[C@@H]2CCCC[C@@]21[N+](=O)[O-].
What is the InChIKey of (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is WQBMGNMFBQQNNV-MPPDQPJWSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-11(8-18-2)13(14(16)17)6-4-3-5-10(13)7-12(9)15/h9-11H,3-8H2,1-2H3/t9-,10+,11+,13-/m1/s1.
What are the key properties of (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 255.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 10777399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).