1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone

C24H26O6S — CID 72696550

IUPAC1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C24H26O6S/c1-15-9-11-19(12-10-15)31(26,27)23-20(14-28-13-18-7-5-4-6-8-18)30-24-22(23)21(16(2)25)17(3)29-24/h4-12,20,22-24H,13-14H2,1-3H3/t20-,22+,23-,24-/m1/s1
InChIKeyBMOVAWJFAJNCRW-GNLZIIPMSA-N
MW442.53 g/mol
LogP3.59
Rot. Bonds7

About 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone

1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone (PubChem CID 72696550) has the molecular formula C24H26O6S and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
PubChem CID72696550
Molecular FormulaC24H26O6S
Molecular Weight442.53 g/mol
Exact Mass442.15
IUPAC Name1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C24H26O6S/c1-15-9-11-19(12-10-15)31(26,27)23-20(14-28-13-18-7-5-4-6-8-18)30-24-22(23)21(16(2)25)17(3)29-24/h4-12,20,22-24H,13-14H2,1-3H3/t20-,22+,23-,24-/m1/s1
InChIKeyBMOVAWJFAJNCRW-GNLZIIPMSA-N
XLogP3.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone with MolForge

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Related Compounds

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
(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
CID 72696681
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
(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 72697236
1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone
CID 72697237
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
CID 19000644
1-[(2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-yl]ethanone
CID 10618254
ethyl (2S,3S)-2-(benzenesulfonylmethyl)-3-methyl-5-phenyl-2,3-dihydrofuran-4-carboxylate
CID 10834042
1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
CID 11113509
(3aR,5E,6R,6aR)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethylidene]-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 11647655
4-(4-Methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 11760183

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone?
The IUPAC name of 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone (CID 72696550) is 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone is CC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12.
What is the InChIKey of 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone?
The InChIKey is BMOVAWJFAJNCRW-GNLZIIPMSA-N. The full InChI is InChI=1S/C24H26O6S/c1-15-9-11-19(12-10-15)31(26,27)23-20(14-28-13-18-7-5-4-6-8-18)30-24-22(23)21(16(2)25)17(3)29-24/h4-12,20,22-24H,13-14H2,1-3H3/t20-,22+,23-,24-/m1/s1.
What are the key properties of 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone?
1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone has a molecular weight of 442.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone is sourced from PubChem (CID 72696550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).