2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione

C35H31NO8 — CID 14524052

IUPAC2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESCOc1ccc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C35H31NO8/c1-39-24-16-18-25(19-17-24)42-35-29(36-32(37)26-14-8-9-15-27(26)33(36)38)31(40-20-22-10-4-2-5-11-22)30-28(43-35)21-41-34(44-30)23-12-6-3-7-13-23/h2-19,28-31,34-35H,20-21H2,1H3/t28-,29-,30-,31-,34?,35-/m1/s1
InChIKeyWCCGRDKROUUDBC-VVYZZCQXSA-N
MW593.63 g/mol
LogP5.16
Rot. Bonds8

About 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione

2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (PubChem CID 14524052) has the molecular formula C35H31NO8 and a molecular weight of 593.63 g/mol. Its IUPAC name is 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
PubChem CID14524052
Molecular FormulaC35H31NO8
Molecular Weight593.63 g/mol
Exact Mass593.20
IUPAC Name2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESCOc1ccc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C35H31NO8/c1-39-24-16-18-25(19-17-24)42-35-29(36-32(37)26-14-8-9-15-27(26)33(36)38)31(40-20-22-10-4-2-5-11-22)30-28(43-35)21-41-34(44-30)23-12-6-3-7-13-23/h2-19,28-31,34-35H,20-21H2,1H3/t28-,29-,30-,31-,34?,35-/m1/s1
InChIKeyWCCGRDKROUUDBC-VVYZZCQXSA-N
XLogP5.16
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (CID 14524052) is 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is COc1ccc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The InChIKey is WCCGRDKROUUDBC-VVYZZCQXSA-N. The full InChI is InChI=1S/C35H31NO8/c1-39-24-16-18-25(19-17-24)42-35-29(36-32(37)26-14-8-9-15-27(26)33(36)38)31(40-20-22-10-4-2-5-11-22)30-28(43-35)21-41-34(44-30)23-12-6-3-7-13-23/h2-19,28-31,34-35H,20-21H2,1H3/t28-,29-,30-,31-,34?,35-/m1/s1.
What are the key properties of 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione has a molecular weight of 593.63 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 14524052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).