(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C19H24O6S — CID 101369977

IUPAC(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](OCC#Cc3cccs3)[C@H]2O1
InChIInChI=1S/C19H24O6S/c1-18(2)21-11-13(23-18)14-15(16-17(22-14)25-19(3,4)24-16)20-9-5-7-12-8-6-10-26-12/h6,8,10,13-17H,9,11H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyOVMCTALCDWLVGJ-WRQOLXDDSA-N
MW380.46 g/mol
LogP2.51
Rot. Bonds3

About (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 101369977) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID101369977
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Name(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](OCC#Cc3cccs3)[C@H]2O1
InChIInChI=1S/C19H24O6S/c1-18(2)21-11-13(23-18)14-15(16-17(22-14)25-19(3,4)24-16)20-9-5-7-12-8-6-10-26-12/h6,8,10,13-17H,9,11H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyOVMCTALCDWLVGJ-WRQOLXDDSA-N
XLogP2.51
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 101369977) is (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](OCC#Cc3cccs3)[C@H]2O1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is OVMCTALCDWLVGJ-WRQOLXDDSA-N. The full InChI is InChI=1S/C19H24O6S/c1-18(2)21-11-13(23-18)14-15(16-17(22-14)25-19(3,4)24-16)20-9-5-7-12-8-6-10-26-12/h6,8,10,13-17H,9,11H2,1-4H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 380.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-thiophen-2-ylprop-2-ynoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 101369977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).