(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C11H17NO5 — CID 101247533

IUPAC(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC[C@@]12CC[C@H](O)[C@H]([N+](=O)[O-])[C@]1(O)CCCC2=O
InChIInChI=1S/C11H17NO5/c1-10-6-4-7(13)9(12(16)17)11(10,15)5-2-3-8(10)14/h7,9,13,15H,2-6H2,1H3/t7-,9-,10-,11+/m0/s1
InChIKeyZLHJUORDEPKQOI-DMLMCSCLSA-N
MW243.26 g/mol
LogP0.28
Rot. Bonds1

About (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 101247533) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID101247533
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC[C@@]12CC[C@H](O)[C@H]([N+](=O)[O-])[C@]1(O)CCCC2=O
InChIInChI=1S/C11H17NO5/c1-10-6-4-7(13)9(12(16)17)11(10,15)5-2-3-8(10)14/h7,9,13,15H,2-6H2,1H3/t7-,9-,10-,11+/m0/s1
InChIKeyZLHJUORDEPKQOI-DMLMCSCLSA-N
XLogP0.28
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 101247533) is (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is C[C@@]12CC[C@H](O)[C@H]([N+](=O)[O-])[C@]1(O)CCCC2=O.
What is the InChIKey of (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is ZLHJUORDEPKQOI-DMLMCSCLSA-N. The full InChI is InChI=1S/C11H17NO5/c1-10-6-4-7(13)9(12(16)17)11(10,15)5-2-3-8(10)14/h7,9,13,15H,2-6H2,1H3/t7-,9-,10-,11+/m0/s1.
What are the key properties of (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 243.26 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 101247533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).