2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone

C17H23NO6S — CID 10904706

IUPAC2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H](CC(=O)c3nccs3)[C@H]2O1
InChIInChI=1S/C17H23NO6S/c1-16(2)20-8-11(22-16)12-14-13(23-17(3,4)24-14)10(21-12)7-9(19)15-18-5-6-25-15/h5-6,10-14H,7-8H2,1-4H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyMWNJMOGYICBUDV-ITGHMWBKSA-N
MW369.44 g/mol
LogP2.15
Rot. Bonds4

About 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone

2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 10904706) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone
PubChem CID10904706
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H](CC(=O)c3nccs3)[C@H]2O1
InChIInChI=1S/C17H23NO6S/c1-16(2)20-8-11(22-16)12-14-13(23-17(3,4)24-14)10(21-12)7-9(19)15-18-5-6-25-15/h5-6,10-14H,7-8H2,1-4H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyMWNJMOGYICBUDV-ITGHMWBKSA-N
XLogP2.15
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone with MolForge

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Related Compounds

3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl acetate
CID 164889178
(1R,3R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-thiazol-2-yl)propane-1,3-diol
CID 10937265
(2S)-2-[[2-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanethioyl]amino]-3-phenylpropanoic acid
CID 11374724
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 10451600
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
[(2R,3R,4S,5R,6S)-2-[(E)-4-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
CID 101243588
2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11265049
[(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate
CID 102398494
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone (CID 10904706) is 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone is CC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H](CC(=O)c3nccs3)[C@H]2O1.
What is the InChIKey of 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is MWNJMOGYICBUDV-ITGHMWBKSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-16(2)20-8-11(22-16)12-14-13(23-17(3,4)24-14)10(21-12)7-9(19)15-18-5-6-25-15/h5-6,10-14H,7-8H2,1-4H3/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone?
2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 369.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 10904706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).