(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde

C15H16O5 — CID 14055354

IUPAC(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1C=O
InChIInChI=1S/C15H16O5/c1-17-14-11(8-16)7-12-13(20-14)9-18-15(19-12)10-5-3-2-4-6-10/h2-8,12-15H,9H2,1H3/t12-,13+,14-,15?/m0/s1
InChIKeyYVIYRAUZFZICJP-MBOZISHXSA-N
MW276.29 g/mol
LogP1.60
Rot. Bonds3

About (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde

(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde (PubChem CID 14055354) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde.

Molecular Properties

Compound Name(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
PubChem CID14055354
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1C=O
InChIInChI=1S/C15H16O5/c1-17-14-11(8-16)7-12-13(20-14)9-18-15(19-12)10-5-3-2-4-6-10/h2-8,12-15H,9H2,1H3/t12-,13+,14-,15?/m0/s1
InChIKeyYVIYRAUZFZICJP-MBOZISHXSA-N
XLogP1.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10571031
(4aR,6S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 101011075
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
N-[(2S,4aR,6S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 39355383
2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 23255126
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile
CID 102378037
8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 59012601
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(2R,4aR,6S,8aS)-6-ethenyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 132969002

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde?
The IUPAC name of (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde (CID 14055354) is (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde.
What is the SMILES notation for (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde?
The canonical SMILES for (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1C=O.
What is the InChIKey of (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde?
The InChIKey is YVIYRAUZFZICJP-MBOZISHXSA-N. The full InChI is InChI=1S/C15H16O5/c1-17-14-11(8-16)7-12-13(20-14)9-18-15(19-12)10-5-3-2-4-6-10/h2-8,12-15H,9H2,1H3/t12-,13+,14-,15?/m0/s1.
What are the key properties of (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde?
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde has a molecular weight of 276.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde is sourced from PubChem (CID 14055354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).