4-[(3R)-oxan-3-yl]naphthalene-1,2-dione

C15H14O3 — CID 125479427

IUPAC4-[(3R)-oxan-3-yl]naphthalene-1,2-dione
SMILESO=C1C=C([C@H]2CCCOC2)c2ccccc2C1=O
InChIInChI=1S/C15H14O3/c16-14-8-13(10-4-3-7-18-9-10)11-5-1-2-6-12(11)15(14)17/h1-2,5-6,8,10H,3-4,7,9H2/t10-/m0/s1
InChIKeyRXKDFAALDFKMKY-JTQLQIEISA-N
MW242.27 g/mol
LogP2.26
Rot. Bonds1

About 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione

4-[(3R)-oxan-3-yl]naphthalene-1,2-dione (PubChem CID 125479427) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-[(3R)-oxan-3-yl]naphthalene-1,2-dione
PubChem CID125479427
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name4-[(3R)-oxan-3-yl]naphthalene-1,2-dione
SMILESO=C1C=C([C@H]2CCCOC2)c2ccccc2C1=O
InChIInChI=1S/C15H14O3/c16-14-8-13(10-4-3-7-18-9-10)11-5-1-2-6-12(11)15(14)17/h1-2,5-6,8,10H,3-4,7,9H2/t10-/m0/s1
InChIKeyRXKDFAALDFKMKY-JTQLQIEISA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-cyclododecylnaphthalene-1,4-dione
CID 142748981
2-(1,3-dioxolan-2-yl)naphthalene-1,4-dione
CID 12624473
6-(oxan-3-yl)-1H-pyridin-2-one
CID 172992133
(4E)-2-cyclohexyl-4-(3-cyclohexyl-4-oxonaphthalen-1-ylidene)naphthalen-1-one
CID 59920429
4,6-dichloro-5-(2-chlorophenyl)-2-(oxan-3-yl)pyrimidine
CID 79434236
3-(oxan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117138986
4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine
CID 79423661
anthracene-9,10-dione;hydrofluoride
CID 172728823
2-bromofluoren-9-one;oxolane
CID 175333740
2-benzofuran-1,3-dione;oxolane
CID 158210256
2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712744
2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
CID 139785662

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione?
The IUPAC name of 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione (CID 125479427) is 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione.
What is the SMILES notation for 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione?
The canonical SMILES for 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione is O=C1C=C([C@H]2CCCOC2)c2ccccc2C1=O.
What is the InChIKey of 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione?
The InChIKey is RXKDFAALDFKMKY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14O3/c16-14-8-13(10-4-3-7-18-9-10)11-5-1-2-6-12(11)15(14)17/h1-2,5-6,8,10H,3-4,7,9H2/t10-/m0/s1.
What are the key properties of 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione?
4-[(3R)-oxan-3-yl]naphthalene-1,2-dione has a molecular weight of 242.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-oxan-3-yl]naphthalene-1,2-dione is sourced from PubChem (CID 125479427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).