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

C25H28O7S — CID 72696553

IUPACethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C25H28O7S/c1-4-30-24(26)21-17(3)31-25-22(21)23(33(27,28)19-12-10-16(2)11-13-19)20(32-25)15-29-14-18-8-6-5-7-9-18/h5-13,20,22-23,25H,4,14-15H2,1-3H3/t20-,22+,23-,25-/m1/s1
InChIKeyPZXSGADGFRRWNB-JVICHNFNSA-N
MW472.56 g/mol
LogP3.56
Rot. Bonds8

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

ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate (PubChem CID 72696553) has the molecular formula C25H28O7S and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
PubChem CID72696553
Molecular FormulaC25H28O7S
Molecular Weight472.56 g/mol
Exact Mass472.16
IUPAC Nameethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C25H28O7S/c1-4-30-24(26)21-17(3)31-25-22(21)23(33(27,28)19-12-10-16(2)11-13-19)20(32-25)15-29-14-18-8-6-5-7-9-18/h5-13,20,22-23,25H,4,14-15H2,1-3H3/t20-,22+,23-,25-/m1/s1
InChIKeyPZXSGADGFRRWNB-JVICHNFNSA-N
XLogP3.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate 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
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
Methyl 2-[4-[[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylsulfonyl]phenyl]acetate
CID 20197461
prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate
CID 58214606
4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one
CID 141234704
4-(4-Methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one
CID 10501930
ethyl (2S,3S)-2-(benzenesulfonylmethyl)-5-phenyl-3-propan-2-yl-2,3-dihydrofuran-4-carboxylate
CID 10621726
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
[4-(benzenesulfonyl)-6-[(4R,5R)-5-dec-9-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-yl] benzoate
CID 11115501

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The IUPAC name of ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate (CID 72696553) is ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate.
What is the SMILES notation for ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The canonical SMILES for ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate is CCOC(=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 ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The InChIKey is PZXSGADGFRRWNB-JVICHNFNSA-N. The full InChI is InChI=1S/C25H28O7S/c1-4-30-24(26)21-17(3)31-25-22(21)23(33(27,28)19-12-10-16(2)11-13-19)20(32-25)15-29-14-18-8-6-5-7-9-18/h5-13,20,22-23,25H,4,14-15H2,1-3H3/t20-,22+,23-,25-/m1/s1.
What are the key properties of ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate is sourced from PubChem (CID 72696553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).