3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione

C25H30O7S — CID 72696958

IUPAC3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)C(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C(C)=O)C(C)=O
InChIInChI=1S/C25H30O7S/c1-16-10-12-20(13-11-16)33(28,29)24-21(15-31-14-19-8-6-5-7-9-19)32-25(30-4)23(24)22(17(2)26)18(3)27/h5-13,21-25H,14-15H2,1-4H3/t21-,23-,24?,25-/m1/s1
InChIKeyYSGUDFDLRRRKCI-MLBCWQIMSA-N
MW474.58 g/mol
LogP3.14
Rot. Bonds10

About 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione

3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione (PubChem CID 72696958) has the molecular formula C25H30O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione
PubChem CID72696958
Molecular FormulaC25H30O7S
Molecular Weight474.58 g/mol
Exact Mass474.17
IUPAC Name3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)C(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C(C)=O)C(C)=O
InChIInChI=1S/C25H30O7S/c1-16-10-12-20(13-11-16)33(28,29)24-21(15-31-14-19-8-6-5-7-9-19)32-25(30-4)23(24)22(17(2)26)18(3)27/h5-13,21-25H,14-15H2,1-4H3/t21-,23-,24?,25-/m1/s1
InChIKeyYSGUDFDLRRRKCI-MLBCWQIMSA-N
XLogP3.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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
(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
3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
CID 72697241
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
ethyl (E)-8-(benzenesulfonyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]oct-7-enoate
CID 10718710
1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one
CID 10816670
Ethyl 3-(benzenesulfonylmethyl)-2-[2-(1,3-dioxolan-2-yl)phenyl]-6-iodohexanoate
CID 10816916
(2R,4R,5R)-4-(benzenesulfonyl)-2-phenyl-1,10-dioxaspiro[4.5]decan-6-one
CID 11025113
1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
CID 11113509

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione?
The IUPAC name of 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione (CID 72696958) is 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione?
The canonical SMILES for 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione is CO[C@@H]1O[C@H](COCc2ccccc2)C(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C(C)=O)C(C)=O.
What is the InChIKey of 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione?
The InChIKey is YSGUDFDLRRRKCI-MLBCWQIMSA-N. The full InChI is InChI=1S/C25H30O7S/c1-16-10-12-20(13-11-16)33(28,29)24-21(15-31-14-19-8-6-5-7-9-19)32-25(30-4)23(24)22(17(2)26)18(3)27/h5-13,21-25H,14-15H2,1-4H3/t21-,23-,24?,25-/m1/s1.
What are the key properties of 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione?
3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione has a molecular weight of 474.58 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(phenylmethoxymethyl)oxolan-3-yl]pentane-2,4-dione is sourced from PubChem (CID 72696958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).