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

C34H30O6S — CID 72696551

IUPAC[(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@@H]3C(C(=O)c4ccccc4)=C(c4ccccc4)O[C@@H]3O[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C34H30O6S/c1-23-17-19-27(20-18-23)41(36,37)33-28(22-38-21-24-11-5-2-6-12-24)39-34-30(33)29(31(35)25-13-7-3-8-14-25)32(40-34)26-15-9-4-10-16-26/h2-20,28,30,33-34H,21-22H2,1H3/t28-,30+,33-,34+/m1/s1
InChIKeyIDDTWXPCOVLAGH-LWNHUZNUSA-N
MW566.68 g/mol
LogP6.02
Rot. Bonds9

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

[(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone (PubChem CID 72696551) has the molecular formula C34H30O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone
PubChem CID72696551
Molecular FormulaC34H30O6S
Molecular Weight566.68 g/mol
Exact Mass566.18
IUPAC Name[(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@@H]3C(C(=O)c4ccccc4)=C(c4ccccc4)O[C@@H]3O[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C34H30O6S/c1-23-17-19-27(20-18-23)41(36,37)33-28(22-38-21-24-11-5-2-6-12-24)39-34-30(33)29(31(35)25-13-7-3-8-14-25)32(40-34)26-15-9-4-10-16-26/h2-20,28,30,33-34H,21-22H2,1H3/t28-,30+,33-,34+/m1/s1
InChIKeyIDDTWXPCOVLAGH-LWNHUZNUSA-N
XLogP6.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118050226
[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118056774
Aem5TS7A9Q
CID 121342646
[2-Benzoyloxy-3-[3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-prop-2-enyloxolan-2-yl]propyl] benzoate
CID 123901427
[3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 137521551
[(2S)-3-[(3R,4S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 137545340
[(2S)-3-[(3R,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 137545341
[(2S)-3-[(3R,4S,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 138643490
[(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 138659174
[3-[(4S)-4-[1-(benzenesulfonyl)-2-oxobut-3-enyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 138659175
[(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(4-methyl-3-methylidene-2-oxopent-4-enyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 139309846

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone?
The IUPAC name of [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone (CID 72696551) is [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)[C@H]2[C@@H]3C(C(=O)c4ccccc4)=C(c4ccccc4)O[C@@H]3O[C@@H]2COCc2ccccc2)cc1.
What is the InChIKey of [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone?
The InChIKey is IDDTWXPCOVLAGH-LWNHUZNUSA-N. The full InChI is InChI=1S/C34H30O6S/c1-23-17-19-27(20-18-23)41(36,37)33-28(22-38-21-24-11-5-2-6-12-24)39-34-30(33)29(31(35)25-13-7-3-8-14-25)32(40-34)26-15-9-4-10-16-26/h2-20,28,30,33-34H,21-22H2,1H3/t28-,30+,33-,34+/m1/s1.
What are the key properties of [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone?
[(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone has a molecular weight of 566.68 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone is sourced from PubChem (CID 72696551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).