(3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C18H27NO4 — CID 10567790

IUPAC(3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC(C)N(Cc1ccccc1)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C18H27NO4/c1-12(2)19(10-13-8-6-5-7-9-13)11-14-15(20)16-17(21-14)23-18(3,4)22-16/h5-9,12,14-17,20H,10-11H2,1-4H3/t14-,15+,16-,17-/m1/s1
InChIKeyBOCVTAXRTJOURE-YYIAUSFCSA-N
MW321.42 g/mol
LogP2.13
Rot. Bonds5

About (3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10567790) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-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-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10567790
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC(C)N(Cc1ccccc1)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C18H27NO4/c1-12(2)19(10-13-8-6-5-7-9-13)11-14-15(20)16-17(21-14)23-18(3,4)22-16/h5-9,12,14-17,20H,10-11H2,1-4H3/t14-,15+,16-,17-/m1/s1
InChIKeyBOCVTAXRTJOURE-YYIAUSFCSA-N
XLogP2.13
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-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-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10567790) is (3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-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-[[benzyl(propan-2-yl)amino]methyl]-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-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC(C)N(Cc1ccccc1)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is BOCVTAXRTJOURE-YYIAUSFCSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)19(10-13-8-6-5-7-9-13)11-14-15(20)16-17(21-14)23-18(3,4)22-16/h5-9,12,14-17,20H,10-11H2,1-4H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 321.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10567790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).