2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid

C20H18O7 — CID 70564388

IUPAC2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@H]1OC(c2ccccc2)O[C@H]2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C20H18O7/c21-15(18(22)23)17-16-14(25-20(27-17)13-9-5-2-6-10-13)11-24-19(26-16)12-7-3-1-4-8-12/h1-10,14,16-17,19-20H,11H2,(H,22,23)/t14-,16+,17+,19?,20?/m0/s1
InChIKeyLRRNEIQYFRBLRL-ONCAWUNNSA-N
MW370.36 g/mol
LogP2.24
Rot. Bonds4

About 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid

2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid (PubChem CID 70564388) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid
PubChem CID70564388
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@H]1OC(c2ccccc2)O[C@H]2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C20H18O7/c21-15(18(22)23)17-16-14(25-20(27-17)13-9-5-2-6-10-13)11-24-19(26-16)12-7-3-1-4-8-12/h1-10,14,16-17,19-20H,11H2,(H,22,23)/t14-,16+,17+,19?,20?/m0/s1
InChIKeyLRRNEIQYFRBLRL-ONCAWUNNSA-N
XLogP2.24
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid with MolForge

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Related Compounds

4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 167154170
(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)methanediol
CID 20701635
(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,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(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
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 4094030
(4R,4aR,6R,8aS)-6-phenyl-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 23252784
(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid (CID 70564388) is 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid is O=C(O)C(=O)[C@H]1OC(c2ccccc2)O[C@H]2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid?
The InChIKey is LRRNEIQYFRBLRL-ONCAWUNNSA-N. The full InChI is InChI=1S/C20H18O7/c21-15(18(22)23)17-16-14(25-20(27-17)13-9-5-2-6-10-13)11-24-19(26-16)12-7-3-1-4-8-12/h1-10,14,16-17,19-20H,11H2,(H,22,23)/t14-,16+,17+,19?,20?/m0/s1.
What are the key properties of 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid?
2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid has a molecular weight of 370.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 70564388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).