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

C17H21NO5 — CID 23269958

IUPAC(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)Cn3ccc4ccccc43)[C@H](O)[C@H]2O1
InChIInChI=1S/C17H21NO5/c1-17(2)22-15-13(20)14(21-16(15)23-17)12(19)9-18-8-7-10-5-3-4-6-11(10)18/h3-8,12-16,19-20H,9H2,1-2H3/t12-,13+,14-,15-,16-/m1/s1
InChIKeyNVQPHHJUNWCDNF-YIDVYQOGSA-N
MW319.36 g/mol
LogP1.24
Rot. Bonds3

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

(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 23269958) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-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-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID23269958
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)Cn3ccc4ccccc43)[C@H](O)[C@H]2O1
InChIInChI=1S/C17H21NO5/c1-17(2)22-15-13(20)14(21-16(15)23-17)12(19)9-18-8-7-10-5-3-4-6-11(10)18/h3-8,12-16,19-20H,9H2,1-2H3/t12-,13+,14-,15-,16-/m1/s1
InChIKeyNVQPHHJUNWCDNF-YIDVYQOGSA-N
XLogP1.24
TPSA73.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-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-[(1R)-1-hydroxy-2-indol-1-ylethyl]-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-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 23269958) is (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-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-[(1R)-1-hydroxy-2-indol-1-ylethyl]-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-[(1R)-1-hydroxy-2-indol-1-ylethyl]-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]([C@H](O)Cn3ccc4ccccc43)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is NVQPHHJUNWCDNF-YIDVYQOGSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2)22-15-13(20)14(21-16(15)23-17)12(19)9-18-8-7-10-5-3-4-6-11(10)18/h3-8,12-16,19-20H,9H2,1-2H3/t12-,13+,14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 319.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-indol-1-ylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 23269958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).