4-phenyltrioxan-4-ol

C9H10O4 — CID 154355224

IUPAC4-phenyltrioxan-4-ol
SMILESOC1(c2ccccc2)CCOOO1
InChIInChI=1S/C9H10O4/c10-9(6-7-11-13-12-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyBWNJQWSOZFRRCD-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.12
Rot. Bonds1

About 4-phenyltrioxan-4-ol

4-phenyltrioxan-4-ol (PubChem CID 154355224) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 4-phenyltrioxan-4-ol.

Molecular Properties

Compound Name4-phenyltrioxan-4-ol
PubChem CID154355224
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name4-phenyltrioxan-4-ol
SMILESOC1(c2ccccc2)CCOOO1
InChIInChI=1S/C9H10O4/c10-9(6-7-11-13-12-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyBWNJQWSOZFRRCD-UHFFFAOYSA-N
XLogP1.12
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyltrioxan-4-ol?
The IUPAC name of 4-phenyltrioxan-4-ol (CID 154355224) is 4-phenyltrioxan-4-ol.
What is the SMILES notation for 4-phenyltrioxan-4-ol?
The canonical SMILES for 4-phenyltrioxan-4-ol is OC1(c2ccccc2)CCOOO1.
What is the InChIKey of 4-phenyltrioxan-4-ol?
The InChIKey is BWNJQWSOZFRRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-9(6-7-11-13-12-9)8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of 4-phenyltrioxan-4-ol?
4-phenyltrioxan-4-ol has a molecular weight of 182.18 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyltrioxan-4-ol is sourced from PubChem (CID 154355224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).