[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate

C14H14O5 — CID 95240377

IUPAC[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate
SMILESCC(=O)OC1=C(C)[C@](C)(OO)C(=O)c2ccccc21
InChIInChI=1S/C14H14O5/c1-8-12(18-9(2)15)10-6-4-5-7-11(10)13(16)14(8,3)19-17/h4-7,17H,1-3H3/t14-/m0/s1
InChIKeyXRMQFJFXRVWWHK-AWEZNQCLSA-N
MW262.26 g/mol
LogP2.43
Rot. Bonds2

About [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate

[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate (PubChem CID 95240377) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate
PubChem CID95240377
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate
SMILESCC(=O)OC1=C(C)[C@](C)(OO)C(=O)c2ccccc21
InChIInChI=1S/C14H14O5/c1-8-12(18-9(2)15)10-6-4-5-7-11(10)13(16)14(8,3)19-17/h4-7,17H,1-3H3/t14-/m0/s1
InChIKeyXRMQFJFXRVWWHK-AWEZNQCLSA-N
XLogP2.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-1,3-dioxoinden-2-yl) acetate
CID 12675777
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
CID 71476532
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxamide
CID 141385097
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate
CID 24974550
(4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one
CID 162952222
[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate
CID 15258350
biphenylene;propan-2-one
CID 174440223

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate?
The IUPAC name of [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate (CID 95240377) is [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate.
What is the SMILES notation for [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate?
The canonical SMILES for [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate is CC(=O)OC1=C(C)[C@](C)(OO)C(=O)c2ccccc21.
What is the InChIKey of [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate?
The InChIKey is XRMQFJFXRVWWHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14O5/c1-8-12(18-9(2)15)10-6-4-5-7-11(10)13(16)14(8,3)19-17/h4-7,17H,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate?
[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate has a molecular weight of 262.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate is sourced from PubChem (CID 95240377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).