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

C22H24O7 — CID 12881837

IUPACethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@H]1OC(c2ccccc2)O[C@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C22H24O7/c1-2-25-20(24)17(23)19-18-16(27-22(29-19)15-11-7-4-8-12-15)13-26-21(28-18)14-9-5-3-6-10-14/h3-12,16-19,21-23H,2,13H2,1H3/t16-,17-,18+,19+,21?,22?/m0/s1
InChIKeySAGCELDQIWJBAY-AFALJTEMSA-N
MW400.43 g/mol
LogP2.51
Rot. Bonds5

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

ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate (PubChem CID 12881837) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
PubChem CID12881837
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Nameethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@H]1OC(c2ccccc2)O[C@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C22H24O7/c1-2-25-20(24)17(23)19-18-16(27-22(29-19)15-11-7-4-8-12-15)13-26-21(28-18)14-9-5-3-6-10-14/h3-12,16-19,21-23H,2,13H2,1H3/t16-,17-,18+,19+,21?,22?/m0/s1
InChIKeySAGCELDQIWJBAY-AFALJTEMSA-N
XLogP2.51
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)methanediol
CID 20701635
bis[2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-hydroxyethyl] 13,14-dipentylhexacosanedioate
CID 88904239
2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)propan-1-ol;ethane
CID 91105173
(1R)-1-[(4R,4aR,8aS)-6-(4-fluorophenyl)-2-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 23557643
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
(1R)-1-[(4R,4aR,8aS)-2,6-bis(3-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 20662858
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
1-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)ethane-1,2-diol
CID 143658402
(1R)-1-[(4R,4aR,8aS)-2-(2,4-dimethylphenyl)-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 20662867
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate (CID 12881837) is ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)[C@H]1OC(c2ccccc2)O[C@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate?
The InChIKey is SAGCELDQIWJBAY-AFALJTEMSA-N. The full InChI is InChI=1S/C22H24O7/c1-2-25-20(24)17(23)19-18-16(27-22(29-19)15-11-7-4-8-12-15)13-26-21(28-18)14-9-5-3-6-10-14/h3-12,16-19,21-23H,2,13H2,1H3/t16-,17-,18+,19+,21?,22?/m0/s1.
What are the key properties of ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate has a molecular weight of 400.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 12881837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).