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

C16H18O6 — CID 101369188

IUPAC2-[(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](CC=O)C1=O
InChIInChI=1S/C16H18O6/c1-19-16-13(18)11(7-8-17)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-6,8,11-12,14-16H,7,9H2,1H3/t11-,12-,14+,15-,16+/m1/s1
InChIKeyHYUHIVVNXCTMNG-DEDQRHPVSA-N
MW306.31 g/mol
LogP1.25
Rot. Bonds4

About 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

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 (PubChem CID 101369188) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID101369188
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name2-[(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](CC=O)C1=O
InChIInChI=1S/C16H18O6/c1-19-16-13(18)11(7-8-17)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-6,8,11-12,14-16H,7,9H2,1H3/t11-,12-,14+,15-,16+/m1/s1
InChIKeyHYUHIVVNXCTMNG-DEDQRHPVSA-N
XLogP1.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-(ethoxymethoxy)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 59012601
2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde
CID 12068096
2-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]acetaldehyde
CID 102212223
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 14055354
2-phenyl-6,8-bis(phenylmethoxy)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 58092363
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(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
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(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
(4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 102278450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](CC=O)C1=O.
What is the InChIKey of 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?
The InChIKey is HYUHIVVNXCTMNG-DEDQRHPVSA-N. The full InChI is InChI=1S/C16H18O6/c1-19-16-13(18)11(7-8-17)14-12(21-16)9-20-15(22-14)10-5-3-2-4-6-10/h2-6,8,11-12,14-16H,7,9H2,1H3/t11-,12-,14+,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 306.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101369188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).