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

C21H31NO7 — CID 11395734

IUPAC(2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NCCCC1(C)OCCO1
InChIInChI=1S/C21H31NO7/c1-21(26-11-12-27-21)9-6-10-22-16-17(23)18-15(28-20(16)24-2)13-25-19(29-18)14-7-4-3-5-8-14/h3-5,7-8,15-20,22-23H,6,9-13H2,1-2H3/t15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyWIGHENSUPTVDNX-BGSOWLKRSA-N
MW409.48 g/mol
LogP1.33
Rot. Bonds7

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

(2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 11395734) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID11395734
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name(2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NCCCC1(C)OCCO1
InChIInChI=1S/C21H31NO7/c1-21(26-11-12-27-21)9-6-10-22-16-17(23)18-15(28-20(16)24-2)13-25-19(29-18)14-7-4-3-5-8-14/h3-5,7-8,15-20,22-23H,6,9-13H2,1-2H3/t15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyWIGHENSUPTVDNX-BGSOWLKRSA-N
XLogP1.33
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11782681
(4aR,6S,7S,8S,8aS)-8-(3-aminopropylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11588107
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(2S,4aR,6R,7S,8R,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124762101
(4aR,7R,8S,8aS)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 67156984
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 124918908
N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 39355615

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 11395734) is (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NCCCC1(C)OCCO1.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is WIGHENSUPTVDNX-BGSOWLKRSA-N. The full InChI is InChI=1S/C21H31NO7/c1-21(26-11-12-27-21)9-6-10-22-16-17(23)18-15(28-20(16)24-2)13-25-19(29-18)14-7-4-3-5-8-14/h3-5,7-8,15-20,22-23H,6,9-13H2,1-2H3/t15-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 409.48 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 11395734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).