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

C18H24O8S — CID 13006760

IUPACmethyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24O8S/c1-11-5-7-12(8-6-11)27(20,21)23-10-14-17-16(25-18(2,3)26-17)13(24-14)9-15(19)22-4/h5-8,13-14,16-17H,9-10H2,1-4H3/t13-,14+,16-,17+/m0/s1
InChIKeyGOOCXQIDQAXQBU-HDEZJCGLSA-N
MW400.45 g/mol
LogP1.55
Rot. Bonds6

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

methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 13006760) has the molecular formula C18H24O8S and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID13006760
Molecular FormulaC18H24O8S
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Namemethyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24O8S/c1-11-5-7-12(8-6-11)27(20,21)23-10-14-17-16(25-18(2,3)26-17)13(24-14)9-15(19)22-4/h5-8,13-14,16-17H,9-10H2,1-4H3/t13-,14+,16-,17+/m0/s1
InChIKeyGOOCXQIDQAXQBU-HDEZJCGLSA-N
XLogP1.55
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

[(3Ar,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 11131668
[(2R,3R,3aS,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 2825808
[2-[(3aS,5S,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754690
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
[2-(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754689
1-O-acetyl-2,3,6-tri-O-methyl-5-O-p-toluenesulfonyl-alpha-d-glucofuranose
CID 129829692
[(3aS,4S,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]methyl 4-methylbenzenesulfonate
CID 134864878
[(3aR,6S,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 134864883
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
ethyl (3R,5S)-3-ethenyl-5-(2-methoxyethoxymethoxy)-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 135024124
ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968442
ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968512

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 13006760) is methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is COC(=O)C[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is GOOCXQIDQAXQBU-HDEZJCGLSA-N. The full InChI is InChI=1S/C18H24O8S/c1-11-5-7-12(8-6-11)27(20,21)23-10-14-17-16(25-18(2,3)26-17)13(24-14)9-15(19)22-4/h5-8,13-14,16-17H,9-10H2,1-4H3/t13-,14+,16-,17+/m0/s1.
What are the key properties of methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 400.45 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 13006760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).