(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

C17H26N2O5 — CID 11588107

IUPAC(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
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](NCCCN)[C@@H]1O
InChIInChI=1S/C17H26N2O5/c1-21-17-14(20)13(19-9-5-8-18)15-12(23-17)10-22-16(24-15)11-6-3-2-4-7-11/h2-4,6-7,12-17,19-20H,5,8-10,18H2,1H3/t12-,13+,14+,15-,16?,17+/m1/s1
InChIKeyXVGBDKSWKISROY-LZDIORBQSA-N
MW338.40 g/mol
LogP0.14
Rot. Bonds6

About (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

(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 (PubChem CID 11588107) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11588107
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(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
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](NCCCN)[C@@H]1O
InChIInChI=1S/C17H26N2O5/c1-21-17-14(20)13(19-9-5-8-18)15-12(23-17)10-22-16(24-15)11-6-3-2-4-7-11/h2-4,6-7,12-17,19-20H,5,8-10,18H2,1H3/t12-,13+,14+,15-,16?,17+/m1/s1
InChIKeyXVGBDKSWKISROY-LZDIORBQSA-N
XLogP0.14
TPSA95.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-(methylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 14967172
(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
(2S,4aS,6R,7S,8S,8aR)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 97042179
(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
(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
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101203467
(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
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](NCCCN)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is XVGBDKSWKISROY-LZDIORBQSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-21-17-14(20)13(19-9-5-8-18)15-12(23-17)10-22-16(24-15)11-6-3-2-4-7-11/h2-4,6-7,12-17,19-20H,5,8-10,18H2,1H3/t12-,13+,14+,15-,16?,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.40 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11588107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).