(1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one

C14H23NO4 — CID 53392305

IUPAC(1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one
SMILESC[C@H]1C[C@H](O)[C@@H]2CCCCCCC[C@]1([N+](=O)[O-])C2=O
InChIInChI=1S/C14H23NO4/c1-10-9-12(16)11-7-5-3-2-4-6-8-14(10,13(11)17)15(18)19/h10-12,16H,2-9H2,1H3/t10-,11-,12-,14+/m0/s1
InChIKeyUOHQZBRRYARCCS-ZJQBRPOHSA-N
MW269.34 g/mol
LogP2.33
Rot. Bonds1

About (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one

(1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one (PubChem CID 53392305) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one.

Molecular Properties

Compound Name(1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one
PubChem CID53392305
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one
SMILESC[C@H]1C[C@H](O)[C@@H]2CCCCCCC[C@]1([N+](=O)[O-])C2=O
InChIInChI=1S/C14H23NO4/c1-10-9-12(16)11-7-5-3-2-4-6-8-14(10,13(11)17)15(18)19/h10-12,16H,2-9H2,1H3/t10-,11-,12-,14+/m0/s1
InChIKeyUOHQZBRRYARCCS-ZJQBRPOHSA-N
XLogP2.33
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
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'}

Analyze (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one?
The IUPAC name of (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one (CID 53392305) is (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one.
What is the SMILES notation for (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one?
The canonical SMILES for (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one is C[C@H]1C[C@H](O)[C@@H]2CCCCCCC[C@]1([N+](=O)[O-])C2=O.
What is the InChIKey of (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one?
The InChIKey is UOHQZBRRYARCCS-ZJQBRPOHSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10-9-12(16)11-7-5-3-2-4-6-8-14(10,13(11)17)15(18)19/h10-12,16H,2-9H2,1H3/t10-,11-,12-,14+/m0/s1.
What are the key properties of (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one?
(1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one has a molecular weight of 269.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one is sourced from PubChem (CID 53392305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).