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

C25H31NO5 — CID 102572433

IUPAC(4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESC[C@@H]1CCCN1[C@H]1[C@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]1O
InChIInChI=1S/C25H31NO5/c1-17-9-8-14-26(17)21-22(27)23-20(16-29-24(31-23)19-12-6-3-7-13-19)30-25(21)28-15-18-10-4-2-5-11-18/h2-7,10-13,17,20-25,27H,8-9,14-16H2,1H3/t17-,20-,21-,22+,23-,24?,25-/m1/s1
InChIKeyXWFYNFHVGJZBGJ-JRPQMOHBSA-N
MW425.53 g/mol
LogP3.26
Rot. Bonds5

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

(4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 102572433) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID102572433
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name(4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESC[C@@H]1CCCN1[C@H]1[C@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]1O
InChIInChI=1S/C25H31NO5/c1-17-9-8-14-26(17)21-22(27)23-20(16-29-24(31-23)19-12-6-3-7-13-19)30-25(21)28-15-18-10-4-2-5-11-18/h2-7,10-13,17,20-25,27H,8-9,14-16H2,1H3/t17-,20-,21-,22+,23-,24?,25-/m1/s1
InChIKeyXWFYNFHVGJZBGJ-JRPQMOHBSA-N
XLogP3.26
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 102572433) is (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is C[C@@H]1CCCN1[C@H]1[C@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]1O.
What is the InChIKey of (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is XWFYNFHVGJZBGJ-JRPQMOHBSA-N. The full InChI is InChI=1S/C25H31NO5/c1-17-9-8-14-26(17)21-22(27)23-20(16-29-24(31-23)19-12-6-3-7-13-19)30-25(21)28-15-18-10-4-2-5-11-18/h2-7,10-13,17,20-25,27H,8-9,14-16H2,1H3/t17-,20-,21-,22+,23-,24?,25-/m1/s1.
What are the key properties of (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 425.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 102572433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).