(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol

C16H24N2O6 — CID 25314865

IUPAC(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOCc1ccc(CN[C@H]2[C@H](O)[C@@H](N3CCOCC3)[C@@H]3OC[C@H]2O3)o1
InChIInChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/m1/s1
InChIKeyQPKSUNGYGHKTGL-DGXTUMSLSA-N
MW340.38 g/mol
LogP-0.95
Rot. Bonds5

About (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 25314865) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID25314865
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOCc1ccc(CN[C@H]2[C@H](O)[C@@H](N3CCOCC3)[C@@H]3OC[C@H]2O3)o1
InChIInChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/m1/s1
InChIKeyQPKSUNGYGHKTGL-DGXTUMSLSA-N
XLogP-0.95
TPSA96.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 25314865) is (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol is OCc1ccc(CN[C@H]2[C@H](O)[C@@H](N3CCOCC3)[C@@H]3OC[C@H]2O3)o1.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is QPKSUNGYGHKTGL-DGXTUMSLSA-N. The full InChI is InChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 340.38 g/mol, XLogP of -0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25314865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).