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

C15H21NO4 — CID 102506763

IUPAC(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CNCc3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H21NO4/c1-15(2)19-13-12(17)11(18-14(13)20-15)9-16-8-10-6-4-3-5-7-10/h3-7,11-14,16-17H,8-9H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyWBTOJPQYWKDVTO-XJFOESAGSA-N
MW279.34 g/mol
LogP1.01
Rot. Bonds4

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

(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 102506763) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(benzylamino)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-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID102506763
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CNCc3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H21NO4/c1-15(2)19-13-12(17)11(18-14(13)20-15)9-16-8-10-6-4-3-5-7-10/h3-7,11-14,16-17H,8-9H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyWBTOJPQYWKDVTO-XJFOESAGSA-N
XLogP1.01
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(benzylamino)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-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 102506763) is (3aR,5R,6S,6aR)-5-[(benzylamino)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-[(benzylamino)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-[(benzylamino)methyl]-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](CNCc3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is WBTOJPQYWKDVTO-XJFOESAGSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)19-13-12(17)11(18-14(13)20-15)9-16-8-10-6-4-3-5-7-10/h3-7,11-14,16-17H,8-9H2,1-2H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 279.34 g/mol, XLogP of 1.01, 4 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-[(benzylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 102506763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).