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

C27H24O6S — CID 72696960

IUPAC[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-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]2CO)cc1
InChIInChI=1S/C27H24O6S/c1-17-12-14-20(15-13-17)34(30,31)26-21(16-28)32-27-23(26)22(24(29)18-8-4-2-5-9-18)25(33-27)19-10-6-3-7-11-19/h2-15,21,23,26-28H,16H2,1H3/t21-,23+,26-,27+/m1/s1
InChIKeyABXPGIDKSZINQZ-JWRZUHOQSA-N
MW476.55 g/mol
LogP3.80
Rot. Bonds6

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

[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone (PubChem CID 72696960) has the molecular formula C27H24O6S and a molecular weight of 476.55 g/mol. Its IUPAC name is [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone
PubChem CID72696960
Molecular FormulaC27H24O6S
Molecular Weight476.55 g/mol
Exact Mass476.13
IUPAC Name[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-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]2CO)cc1
InChIInChI=1S/C27H24O6S/c1-17-12-14-20(15-13-17)34(30,31)26-21(16-28)32-27-23(26)22(24(29)18-8-4-2-5-9-18)25(33-27)19-10-6-3-7-11-19/h2-15,21,23,26-28H,16H2,1H3/t21-,23+,26-,27+/m1/s1
InChIKeyABXPGIDKSZINQZ-JWRZUHOQSA-N
XLogP3.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-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,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 58077682
(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diyl dibenzoate
CID 58991079
[(2S)-3-[(2R,3R)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 68301885
[(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 89329152
[(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
[(2S)-3-[(3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 135242562
[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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone?
The IUPAC name of [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone (CID 72696960) is [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-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]2CO)cc1.
What is the InChIKey of [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone?
The InChIKey is ABXPGIDKSZINQZ-JWRZUHOQSA-N. The full InChI is InChI=1S/C27H24O6S/c1-17-12-14-20(15-13-17)34(30,31)26-21(16-28)32-27-23(26)22(24(29)18-8-4-2-5-9-18)25(33-27)19-10-6-3-7-11-19/h2-15,21,23,26-28H,16H2,1H3/t21-,23+,26-,27+/m1/s1.
What are the key properties of [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone?
[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone has a molecular weight of 476.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone is sourced from PubChem (CID 72696960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).