methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate

C26H32O8S — CID 16743485

IUPACmethyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
SMILESCOC(=O)C[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H32O8S/c1-17-10-12-20(13-11-17)35(28,29)16-19(14-21(27)30-4)22-23(31-15-18-8-6-5-7-9-18)24-25(32-22)34-26(2,3)33-24/h5-13,19,22-25H,14-16H2,1-4H3/t19-,22-,23-,24-,25-/m1/s1
InChIKeyKKEGUFQKMRBMLZ-XXLKIAMFSA-N
MW504.60 g/mol
LogP3.41
Rot. Bonds9

About methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate

methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate (PubChem CID 16743485) has the molecular formula C26H32O8S and a molecular weight of 504.60 g/mol. Its IUPAC name is methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
PubChem CID16743485
Molecular FormulaC26H32O8S
Molecular Weight504.60 g/mol
Exact Mass504.18
IUPAC Namemethyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
SMILESCOC(=O)C[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H32O8S/c1-17-10-12-20(13-11-17)35(28,29)16-19(14-21(27)30-4)22-23(31-15-18-8-6-5-7-9-18)24-25(32-22)34-26(2,3)33-24/h5-13,19,22-25H,14-16H2,1-4H3/t19-,22-,23-,24-,25-/m1/s1
InChIKeyKKEGUFQKMRBMLZ-XXLKIAMFSA-N
XLogP3.41
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate with MolForge

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Related Compounds

dimethyl 2-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]propanedioate
CID 11214563
dimethyl 2-[(1R)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
CID 16743143
methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
S-phenyl (2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate
CID 134930980
S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate
CID 134931690
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
3-O-Acetyl-6-O-benzoyl-1,2-O-isopropylidene-5-O-toluenesulfonyl-alpha-
CID 570513
Methyl 2-[4-[[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylsulfonyl]phenyl]acetate
CID 20197461
(3aS,5S,6S,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 53693163
[(3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 54559523
[(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 57481263

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate?
The IUPAC name of methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate (CID 16743485) is methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate.
What is the SMILES notation for methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate?
The canonical SMILES for methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate is COC(=O)C[C@H](CS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate?
The InChIKey is KKEGUFQKMRBMLZ-XXLKIAMFSA-N. The full InChI is InChI=1S/C26H32O8S/c1-17-10-12-20(13-11-17)35(28,29)16-19(14-21(27)30-4)22-23(31-15-18-8-6-5-7-9-18)24-25(32-22)34-26(2,3)33-24/h5-13,19,22-25H,14-16H2,1-4H3/t19-,22-,23-,24-,25-/m1/s1.
What are the key properties of methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate?
methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate has a molecular weight of 504.60 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate is sourced from PubChem (CID 16743485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).