(4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C19H24N2O5 — CID 102050300

IUPAC(4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCC1OC[C@H]2O[C@@H](Cc3ccc4cccnc4n3)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C19H24N2O5/c1-2-4-15-24-10-14-18(26-15)17(23)16(22)13(25-14)9-12-7-6-11-5-3-8-20-19(11)21-12/h3,5-8,13-18,22-23H,2,4,9-10H2,1H3/t13-,14+,15?,16-,17+,18+/m0/s1
InChIKeyRJWUVXDGGPLLGZ-DXMBWKHVSA-N
MW360.41 g/mol
LogP1.20
Rot. Bonds4

About (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 102050300) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID102050300
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCC1OC[C@H]2O[C@@H](Cc3ccc4cccnc4n3)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C19H24N2O5/c1-2-4-15-24-10-14-18(26-15)17(23)16(22)13(25-14)9-12-7-6-11-5-3-8-20-19(11)21-12/h3,5-8,13-18,22-23H,2,4,9-10H2,1H3/t13-,14+,15?,16-,17+,18+/m0/s1
InChIKeyRJWUVXDGGPLLGZ-DXMBWKHVSA-N
XLogP1.20
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 102050300) is (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CCCC1OC[C@H]2O[C@@H](Cc3ccc4cccnc4n3)[C@H](O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is RJWUVXDGGPLLGZ-DXMBWKHVSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-2-4-15-24-10-14-18(26-15)17(23)16(22)13(25-14)9-12-7-6-11-5-3-8-20-19(11)21-12/h3,5-8,13-18,22-23H,2,4,9-10H2,1H3/t13-,14+,15?,16-,17+,18+/m0/s1.
What are the key properties of (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 360.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 102050300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).