(4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one

C9H12O4 — CID 101449074

IUPAC(4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESO=C1C=C[C@]2(OO)CCCO[C@@H]2C1
InChIInChI=1S/C9H12O4/c10-7-2-4-9(13-11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2/t8-,9-/m1/s1
InChIKeyLTVPDFGIYUDVHG-RKDXNWHRSA-N
MW184.19 g/mol
LogP0.92
Rot. Bonds1

About (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one

(4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one (PubChem CID 101449074) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one.

Molecular Properties

Compound Name(4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
PubChem CID101449074
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESO=C1C=C[C@]2(OO)CCCO[C@@H]2C1
InChIInChI=1S/C9H12O4/c10-7-2-4-9(13-11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2/t8-,9-/m1/s1
InChIKeyLTVPDFGIYUDVHG-RKDXNWHRSA-N
XLogP0.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 46191819
(2R,4aS,8aS)-4a-hydroxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 44471025
(4aR,8aR)-4a-tert-butylperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 71507361
(2S,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 71507362
(2R,4aR,8aR)-4a-tert-butylperoxy-2-methyl-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 71507363
(4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 101449075
(2S,3aS,7aS)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 101449083
(2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 101449084
4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
CID 130036378

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The IUPAC name of (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one (CID 101449074) is (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one.
What is the SMILES notation for (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The canonical SMILES for (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one is O=C1C=C[C@]2(OO)CCCO[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The InChIKey is LTVPDFGIYUDVHG-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H12O4/c10-7-2-4-9(13-11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2/t8-,9-/m1/s1.
What are the key properties of (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
(4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one has a molecular weight of 184.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-hydroperoxy-3,4,8,8a-tetrahydro-2H-chromen-7-one is sourced from PubChem (CID 101449074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).