(3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C12H19NO4 — CID 10514253

IUPAC(3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCCO[C@H]1C[C@@]2([N+](=O)[O-])CCCC[C@H]2CC1=O
InChIInChI=1S/C12H19NO4/c1-2-17-11-8-12(13(15)16)6-4-3-5-9(12)7-10(11)14/h9,11H,2-8H2,1H3/t9-,11-,12-/m0/s1
InChIKeyZAMCWOJBAYJZRN-DLOVCJGASA-N
MW241.29 g/mol
LogP1.96
Rot. Bonds3

About (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 10514253) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID10514253
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCCO[C@H]1C[C@@]2([N+](=O)[O-])CCCC[C@H]2CC1=O
InChIInChI=1S/C12H19NO4/c1-2-17-11-8-12(13(15)16)6-4-3-5-9(12)7-10(11)14/h9,11H,2-8H2,1H3/t9-,11-,12-/m0/s1
InChIKeyZAMCWOJBAYJZRN-DLOVCJGASA-N
XLogP1.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.96
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

(3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10777399
methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate
CID 91588725
(1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
CID 129438132
3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
CID 56689202
1-nitrobicyclo[6.3.1]dodecane-9,12-dione
CID 15358789
(1R,6R,7S,8R)-7-hydroxy-8-methyl-1-nitrobicyclo[4.3.1]decan-10-one
CID 53392224
(3R)-3-ethoxypiperidin-4-one
CID 124583263
1-ethoxybicyclo[10.1.0]tridecane
CID 154110609
(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15274624
(2R)-2-propoxycyclohexan-1-one
CID 130629203
(1R,6S)-6-methoxybicyclo[4.2.0]octan-7-one
CID 131856385
(2S)-2-ethoxy-1,1-dimethylcyclohexane
CID 101096766

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 10514253) is (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is CCO[C@H]1C[C@@]2([N+](=O)[O-])CCCC[C@H]2CC1=O.
What is the InChIKey of (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is ZAMCWOJBAYJZRN-DLOVCJGASA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-17-11-8-12(13(15)16)6-4-3-5-9(12)7-10(11)14/h9,11H,2-8H2,1H3/t9-,11-,12-/m0/s1.
What are the key properties of (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 241.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 10514253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).