(3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C17H25NO4 — CID 11404035

IUPAC(3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](NCc3ccccc3)[C@H](CCO)[C@@H]2O1
InChIInChI=1S/C17H25NO4/c1-17(2)21-15-12(8-9-19)13(14(20)16(15)22-17)18-10-11-6-4-3-5-7-11/h3-7,12-16,18-20H,8-10H2,1-2H3/t12-,13-,14-,15-,16+/m0/s1
InChIKeyGHBNXFCFZCITMU-UVPYHEFZSA-N
MW307.39 g/mol
LogP1.04
Rot. Bonds5

About (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 11404035) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID11404035
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H](NCc3ccccc3)[C@H](CCO)[C@@H]2O1
InChIInChI=1S/C17H25NO4/c1-17(2)21-15-12(8-9-19)13(14(20)16(15)22-17)18-10-11-6-4-3-5-7-11/h3-7,12-16,18-20H,8-10H2,1-2H3/t12-,13-,14-,15-,16+/m0/s1
InChIKeyGHBNXFCFZCITMU-UVPYHEFZSA-N
XLogP1.04
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 11404035) is (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@@H](O)[C@@H](NCc3ccccc3)[C@H](CCO)[C@@H]2O1.
What is the InChIKey of (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is GHBNXFCFZCITMU-UVPYHEFZSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2)21-15-12(8-9-19)13(14(20)16(15)22-17)18-10-11-6-4-3-5-7-11/h3-7,12-16,18-20H,8-10H2,1-2H3/t12-,13-,14-,15-,16+/m0/s1.
What are the key properties of (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 307.39 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 11404035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).