(3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol

C16H21NO2 — CID 5358801

IUPAC(3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
SMILESO/N=C1\CC2CCCCC2CC1(O)c1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(14-8-2-1-3-9-14)11-13-7-5-4-6-12(13)10-15(16)17-19/h1-3,8-9,12-13,18-19H,4-7,10-11H2/b17-15+
InChIKeyKMELCHREZIDTNB-BMRADRMJSA-N
MW259.35 g/mol
LogP3.30
Rot. Bonds1

About (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol

(3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol (PubChem CID 5358801) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
PubChem CID5358801
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
SMILESO/N=C1\CC2CCCCC2CC1(O)c1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(14-8-2-1-3-9-14)11-13-7-5-4-6-12(13)10-15(16)17-19/h1-3,8-9,12-13,18-19H,4-7,10-11H2/b17-15+
InChIKeyKMELCHREZIDTNB-BMRADRMJSA-N
XLogP3.30
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol?
The IUPAC name of (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol (CID 5358801) is (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol?
The canonical SMILES for (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol is O/N=C1\CC2CCCCC2CC1(O)c1ccccc1.
What is the InChIKey of (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol?
The InChIKey is KMELCHREZIDTNB-BMRADRMJSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(14-8-2-1-3-9-14)11-13-7-5-4-6-12(13)10-15(16)17-19/h1-3,8-9,12-13,18-19H,4-7,10-11H2/b17-15+.
What are the key properties of (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol?
(3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol has a molecular weight of 259.35 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyimino-2-phenyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 5358801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).