(3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one

C13H14O4 — CID 162410186

IUPAC(3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one
SMILESO=C1CO[C@H]2O[C@H](c3ccccc3)CO[C@H]2C1
InChIInChI=1S/C13H14O4/c14-10-6-11-13(16-7-10)17-12(8-15-11)9-4-2-1-3-5-9/h1-5,11-13H,6-8H2/t11-,12-,13-/m0/s1
InChIKeyALVWVTJRGABMSV-AVGNSLFASA-N
MW234.25 g/mol
LogP1.46
Rot. Bonds1

About (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one

(3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one (PubChem CID 162410186) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one.

Molecular Properties

Compound Name(3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one
PubChem CID162410186
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one
SMILESO=C1CO[C@H]2O[C@H](c3ccccc3)CO[C@H]2C1
InChIInChI=1S/C13H14O4/c14-10-6-11-13(16-7-10)17-12(8-15-11)9-4-2-1-3-5-9/h1-5,11-13H,6-8H2/t11-,12-,13-/m0/s1
InChIKeyALVWVTJRGABMSV-AVGNSLFASA-N
XLogP1.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one with MolForge

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Related Compounds

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CID 500287
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CID 10374766
2-phenyloxirane
CID 7276
4-(4-phenyl-1,3-dioxolan-2-yl)piperidine
CID 82184358
4-phenyl-1,3-dioxolan-2-one
CID 160714565
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
ethane;2-phenyloxirane
CID 54171856
2-(oxiran-2-yl)-3-phenyloxirane
CID 87255492
(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one
CID 142880307
5-phenyloxolane-2,3-dione
CID 14450727
6-phenyl-1,4,7,10,13-pentaoxacyclooctadecan-2-one
CID 157296266

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one?
The IUPAC name of (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one (CID 162410186) is (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one.
What is the SMILES notation for (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one?
The canonical SMILES for (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one is O=C1CO[C@H]2O[C@H](c3ccccc3)CO[C@H]2C1.
What is the InChIKey of (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one?
The InChIKey is ALVWVTJRGABMSV-AVGNSLFASA-N. The full InChI is InChI=1S/C13H14O4/c14-10-6-11-13(16-7-10)17-12(8-15-11)9-4-2-1-3-5-9/h1-5,11-13H,6-8H2/t11-,12-,13-/m0/s1.
What are the key properties of (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one?
(3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one has a molecular weight of 234.25 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aS)-3-phenyl-3,4a,8,8a-tetrahydro-2H-pyrano[2,3-b][1,4]dioxin-7-one is sourced from PubChem (CID 162410186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).