methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

C21H28O7S — CID 11004413

IUPACmethyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C21H28O7S/c1-19(2)24-12-15(26-19)17-16-14(25-20(3,4)27-16)11-21(28-17,18(22)23-5)29-13-9-7-6-8-10-13/h6-10,14-17H,11-12H2,1-5H3/t14-,15-,16-,17-,21-/m1/s1
InChIKeyVSKQCLJYGANEHZ-WUKWMOGPSA-N
MW424.52 g/mol
LogP3.11
Rot. Bonds4

About methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (PubChem CID 11004413) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
PubChem CID11004413
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Namemethyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C21H28O7S/c1-19(2)24-12-15(26-19)17-16-14(25-20(3,4)27-16)11-21(28-17,18(22)23-5)29-13-9-7-6-8-10-13/h6-10,14-17H,11-12H2,1-5H3/t14-,15-,16-,17-,21-/m1/s1
InChIKeyVSKQCLJYGANEHZ-WUKWMOGPSA-N
XLogP3.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate with MolForge

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Related Compounds

[(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
[(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
[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate
CID 71167537
[(3S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 126707672
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 126764299
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 126764303
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 156636001
methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 157239158
ethyl 3-phenylsulfanyl-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoate
CID 9981316
methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 10862576
methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 10872450

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (CID 11004413) is methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The InChIKey is VSKQCLJYGANEHZ-WUKWMOGPSA-N. The full InChI is InChI=1S/C21H28O7S/c1-19(2)24-12-15(26-19)17-16-14(25-20(3,4)27-16)11-21(28-17,18(22)23-5)29-13-9-7-6-8-10-13/h6-10,14-17H,11-12H2,1-5H3/t14-,15-,16-,17-,21-/m1/s1.
What are the key properties of methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 11004413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).