2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde

C15H16O4 — CID 23255126

IUPAC2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
SMILESO=CC[C@@H]1C=C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C15H16O4/c16-9-8-12-6-7-13-14(18-12)10-17-15(19-13)11-4-2-1-3-5-11/h1-7,9,12-15H,8,10H2/t12-,13-,14+,15+/m0/s1
InChIKeyAYKVHZQOUWURQA-BYNSBNAKSA-N
MW260.29 g/mol
LogP2.01
Rot. Bonds3

About 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde

2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde (PubChem CID 23255126) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
PubChem CID23255126
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
SMILESO=CC[C@@H]1C=C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C15H16O4/c16-9-8-12-6-7-13-14(18-12)10-17-15(19-13)11-4-2-1-3-5-11/h1-7,9,12-15H,8,10H2/t12-,13-,14+,15+/m0/s1
InChIKeyAYKVHZQOUWURQA-BYNSBNAKSA-N
XLogP2.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aR,6S,8aS)-6-ethenyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 132969002
2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone
CID 71665514
tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate
CID 101239618
(4aR,6S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 51063373
(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 102020103
2-[(2R,4aR,6S,8S,8aS)-6-methoxy-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]acetaldehyde
CID 101369188
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 14055354
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(2S,4R,4aR,6R,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
CID 680159
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde (CID 23255126) is 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde is O=CC[C@@H]1C=C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1.
What is the InChIKey of 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde?
The InChIKey is AYKVHZQOUWURQA-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H16O4/c16-9-8-12-6-7-13-14(18-12)10-17-15(19-13)11-4-2-1-3-5-11/h1-7,9,12-15H,8,10H2/t12-,13-,14+,15+/m0/s1.
What are the key properties of 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde?
2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde has a molecular weight of 260.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde is sourced from PubChem (CID 23255126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).