(3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C16H23NO4 — CID 66741721

IUPAC(3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CCNCc3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C16H23NO4/c1-16(2)20-14-13(18)12(19-15(14)21-16)8-9-17-10-11-6-4-3-5-7-11/h3-7,12-15,17-18H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyJXQULPSUJXAELL-LXTVHRRPSA-N
MW293.36 g/mol
LogP1.40
Rot. Bonds5

About (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 66741721) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID66741721
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CCNCc3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C16H23NO4/c1-16(2)20-14-13(18)12(19-15(14)21-16)8-9-17-10-11-6-4-3-5-7-11/h3-7,12-15,17-18H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyJXQULPSUJXAELL-LXTVHRRPSA-N
XLogP1.40
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 66741721) is (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](CCNCc3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is JXQULPSUJXAELL-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)20-14-13(18)12(19-15(14)21-16)8-9-17-10-11-6-4-3-5-7-11/h3-7,12-15,17-18H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 293.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[2-(benzylamino)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 66741721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).