(4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol

C11H19NO3 — CID 134863664

IUPAC(4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
SMILESC[C@@]12CCCC[C@]1(O)C([N+](=O)[O-])CCC2
InChIInChI=1S/C11H19NO3/c1-10-6-2-3-8-11(10,13)9(12(14)15)5-4-7-10/h9,13H,2-8H2,1H3/t9?,10-,11-/m0/s1
InChIKeyTWDYFCQKDHUPON-DVRYWGNFSA-N
MW213.28 g/mol
LogP2.13
Rot. Bonds1

About (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol

(4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol (PubChem CID 134863664) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol.

Molecular Properties

Compound Name(4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
PubChem CID134863664
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
SMILESC[C@@]12CCCC[C@]1(O)C([N+](=O)[O-])CCC2
InChIInChI=1S/C11H19NO3/c1-10-6-2-3-8-11(10,13)9(12(14)15)5-4-7-10/h9,13H,2-8H2,1H3/t9?,10-,11-/m0/s1
InChIKeyTWDYFCQKDHUPON-DVRYWGNFSA-N
XLogP2.13
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol with MolForge

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Related Compounds

(4S,4aS)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
CID 3032717
2-methyl-1-(1-methylcyclononyl)cyclotetradecan-1-ol
CID 130369263
2-nitrocyclohexane-1,1-diamine
CID 141413299
(3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 135037160
4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one
CID 544211
5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol
CID 559734
(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 101247533
4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,4a-diol
CID 163112005
CID 123603373
CID 123603373
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7158310
(1R,5R,7S)-7-(hydroxymethyl)-5-methylbicyclo[3.2.0]heptan-1-ol
CID 130762528
(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15274624

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol?
The IUPAC name of (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol (CID 134863664) is (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol.
What is the SMILES notation for (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol?
The canonical SMILES for (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol is C[C@@]12CCCC[C@]1(O)C([N+](=O)[O-])CCC2.
What is the InChIKey of (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol?
The InChIKey is TWDYFCQKDHUPON-DVRYWGNFSA-N. The full InChI is InChI=1S/C11H19NO3/c1-10-6-2-3-8-11(10,13)9(12(14)15)5-4-7-10/h9,13H,2-8H2,1H3/t9?,10-,11-/m0/s1.
What are the key properties of (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol?
(4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol has a molecular weight of 213.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol is sourced from PubChem (CID 134863664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).