(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C16H24N2O4 — CID 28960394

IUPAC(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C16H24N2O4/c1-20-8-7-17-14-15(19)13(12-10-21-16(14)22-12)18-9-11-5-3-2-4-6-11/h2-6,12-19H,7-10H2,1H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyKTRIJBHKQFSWJE-DGXTUMSLSA-N
MW308.38 g/mol
LogP-0.13
Rot. Bonds7

About (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960394) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960394
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C16H24N2O4/c1-20-8-7-17-14-15(19)13(12-10-21-16(14)22-12)18-9-11-5-3-2-4-6-11/h2-6,12-19H,7-10H2,1H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyKTRIJBHKQFSWJE-DGXTUMSLSA-N
XLogP-0.13
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960394) is (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is COCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is KTRIJBHKQFSWJE-DGXTUMSLSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-20-8-7-17-14-15(19)13(12-10-21-16(14)22-12)18-9-11-5-3-2-4-6-11/h2-6,12-19H,7-10H2,1H3/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 308.38 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).