[4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate

C28H26O10 — CID 22844553

IUPAC[4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate
SMILESCO[C@@H]1O[C@@H]2COC(c3ccc(OC(=O)c4ccccc4)c(OC(=O)c4ccccc4)c3)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C28H26O10/c1-33-28-23(30)22(29)24-21(37-28)15-34-27(38-24)18-12-13-19(35-25(31)16-8-4-2-5-9-16)20(14-18)36-26(32)17-10-6-3-7-11-17/h2-14,21-24,27-30H,15H2,1H3/t21-,22-,23-,24-,27?,28-/m1/s1
InChIKeyIDXSCISGUPSZTI-XSVWMRDFSA-N
MW522.51 g/mol
LogP2.63
Rot. Bonds6

About [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate

[4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate (PubChem CID 22844553) has the molecular formula C28H26O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate
PubChem CID22844553
Molecular FormulaC28H26O10
Molecular Weight522.51 g/mol
Exact Mass522.15
IUPAC Name[4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate
SMILESCO[C@@H]1O[C@@H]2COC(c3ccc(OC(=O)c4ccccc4)c(OC(=O)c4ccccc4)c3)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C28H26O10/c1-33-28-23(30)22(29)24-21(37-28)15-34-27(38-24)18-12-13-19(35-25(31)16-8-4-2-5-9-16)20(14-18)36-26(32)17-10-6-3-7-11-17/h2-14,21-24,27-30H,15H2,1H3/t21-,22-,23-,24-,27?,28-/m1/s1
InChIKeyIDXSCISGUPSZTI-XSVWMRDFSA-N
XLogP2.63
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate?
The IUPAC name of [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate (CID 22844553) is [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate.
What is the SMILES notation for [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate?
The canonical SMILES for [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate is CO[C@@H]1O[C@@H]2COC(c3ccc(OC(=O)c4ccccc4)c(OC(=O)c4ccccc4)c3)O[C@H]2[C@H](O)[C@H]1O.
What is the InChIKey of [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate?
The InChIKey is IDXSCISGUPSZTI-XSVWMRDFSA-N. The full InChI is InChI=1S/C28H26O10/c1-33-28-23(30)22(29)24-21(37-28)15-34-27(38-24)18-12-13-19(35-25(31)16-8-4-2-5-9-16)20(14-18)36-26(32)17-10-6-3-7-11-17/h2-14,21-24,27-30H,15H2,1H3/t21-,22-,23-,24-,27?,28-/m1/s1.
What are the key properties of [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate?
[4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate has a molecular weight of 522.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-2-benzoyloxyphenyl] benzoate is sourced from PubChem (CID 22844553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).