2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone

C22H22O5 — CID 71665514

IUPAC2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone
SMILESCOc1ccc(C2OC[C@H]3O[C@@H](CC(=O)c4ccccc4)C=C[C@@H]3O2)cc1
InChIInChI=1S/C22H22O5/c1-24-17-9-7-16(8-10-17)22-25-14-21-20(27-22)12-11-18(26-21)13-19(23)15-5-3-2-4-6-15/h2-12,18,20-22H,13-14H2,1H3/t18-,20+,21-,22?/m1/s1
InChIKeyNLBSUBODLIITKH-LXGGTWNRSA-N
MW366.41 g/mol
LogP3.71
Rot. Bonds5

About 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone

2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone (PubChem CID 71665514) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone
PubChem CID71665514
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone
SMILESCOc1ccc(C2OC[C@H]3O[C@@H](CC(=O)c4ccccc4)C=C[C@@H]3O2)cc1
InChIInChI=1S/C22H22O5/c1-24-17-9-7-16(8-10-17)22-25-14-21-20(27-22)12-11-18(26-21)13-19(23)15-5-3-2-4-6-15/h2-12,18,20-22H,13-14H2,1H3/t18-,20+,21-,22?/m1/s1
InChIKeyNLBSUBODLIITKH-LXGGTWNRSA-N
XLogP3.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone with MolForge

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Related Compounds

2-[(2R,4aR,6R,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 23255126
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
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
CID 52937203
2-[(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-yl]-1-phenylethanone
CID 102431090
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10571031
2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
CID 66570582
(4aR,6S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 51063373
[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10673804
methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate
CID 16720996
(4aR,6S,7R,8R,8aS)-7-amino-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11992234

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone (CID 71665514) is 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone is COc1ccc(C2OC[C@H]3O[C@@H](CC(=O)c4ccccc4)C=C[C@@H]3O2)cc1.
What is the InChIKey of 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone?
The InChIKey is NLBSUBODLIITKH-LXGGTWNRSA-N. The full InChI is InChI=1S/C22H22O5/c1-24-17-9-7-16(8-10-17)22-25-14-21-20(27-22)12-11-18(26-21)13-19(23)15-5-3-2-4-6-15/h2-12,18,20-22H,13-14H2,1H3/t18-,20+,21-,22?/m1/s1.
What are the key properties of 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone?
2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone has a molecular weight of 366.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone is sourced from PubChem (CID 71665514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).