methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

C17H22O5S — CID 13006761

IUPACmethyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](CSc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H22O5S/c1-17(2)21-15-12(9-14(18)19-3)20-13(16(15)22-17)10-23-11-7-5-4-6-8-11/h4-8,12-13,15-16H,9-10H2,1-3H3/t12-,13+,15-,16+/m0/s1
InChIKeyYSWGFTWXXQIVHV-LQKXBSAESA-N
MW338.43 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 13006761) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID13006761
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Namemethyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](CSc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H22O5S/c1-17(2)21-15-12(9-14(18)19-3)20-13(16(15)22-17)10-23-11-7-5-4-6-8-11/h4-8,12-13,15-16H,9-10H2,1-3H3/t12-,13+,15-,16+/m0/s1
InChIKeyYSWGFTWXXQIVHV-LQKXBSAESA-N
XLogP2.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate with MolForge

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Related Compounds

(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300
[(2S,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 145923938
alpha-D-Glucofuranosidurono-6,3-lactone, phenyl-2,5-di-O-acetyl-1-thio-
CID 540713
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
[(2R,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 21970482
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
[(3S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 126707672
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 13006761) is methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is COC(=O)C[C@@H]1O[C@H](CSc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is YSWGFTWXXQIVHV-LQKXBSAESA-N. The full InChI is InChI=1S/C17H22O5S/c1-17(2)21-15-12(9-14(18)19-3)20-13(16(15)22-17)10-23-11-7-5-4-6-8-11/h4-8,12-13,15-16H,9-10H2,1-3H3/t12-,13+,15-,16+/m0/s1.
What are the key properties of methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 338.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 13006761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).