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

C25H31NO7 — CID 101011067

IUPAC4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]([N+]2([O-])CCOCC2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H31NO7/c1-28-25-23(30-16-18-8-4-2-5-9-18)21(26(27)12-14-29-15-13-26)22-20(32-25)17-31-24(33-22)19-10-6-3-7-11-19/h2-11,20-25H,12-17H2,1H3/t20-,21-,22-,23+,24?,25+/m1/s1
InChIKeyUOKRESWQKLYSHY-DAVWFFPLSA-N
MW457.52 g/mol
LogP2.77
Rot. Bonds6

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

4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium (PubChem CID 101011067) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium.

Molecular Properties

Compound Name4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium
PubChem CID101011067
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]([N+]2([O-])CCOCC2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H31NO7/c1-28-25-23(30-16-18-8-4-2-5-9-18)21(26(27)12-14-29-15-13-26)22-20(32-25)17-31-24(33-22)19-10-6-3-7-11-19/h2-11,20-25H,12-17H2,1H3/t20-,21-,22-,23+,24?,25+/m1/s1
InChIKeyUOKRESWQKLYSHY-DAVWFFPLSA-N
XLogP2.77
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Related Compounds

4-[(2R,4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]morpholine
CID 10646814
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
(6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134864765
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
2-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]acetaldehyde
CID 102212223
[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 10097621
(4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 102278450
(4aR,6S,7R,8S,8aR)-6-methoxy-8-naphthalen-2-yloxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 177405126
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
[(4aR,6R,7R,8S,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-oxido-oxophosphanium;triethylazanium
CID 10744930

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium?
The IUPAC name of 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium (CID 101011067) is 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium.
What is the SMILES notation for 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium?
The canonical SMILES for 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]([N+]2([O-])CCOCC2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium?
The InChIKey is UOKRESWQKLYSHY-DAVWFFPLSA-N. The full InChI is InChI=1S/C25H31NO7/c1-28-25-23(30-16-18-8-4-2-5-9-18)21(26(27)12-14-29-15-13-26)22-20(32-25)17-31-24(33-22)19-10-6-3-7-11-19/h2-11,20-25H,12-17H2,1H3/t20-,21-,22-,23+,24?,25+/m1/s1.
What are the key properties of 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium?
4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium has a molecular weight of 457.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-oxidomorpholin-4-ium is sourced from PubChem (CID 101011067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).