dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate

C18H22O8S — CID 23727254

IUPACdimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@@H](OC)O[C@@H]2C[C@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O8S/c1-10-5-7-11(8-6-10)27(21,22)18-9-12(18)26-17(25-4)14(18)13(15(19)23-2)16(20)24-3/h5-8,12-14,17H,9H2,1-4H3/t12-,14-,17+,18-/m1/s1
InChIKeyXFBSHLLGWMEFKF-AQNCSGRASA-N
MW398.43 g/mol
LogP0.86
Rot. Bonds6

About dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate

dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate (PubChem CID 23727254) has the molecular formula C18H22O8S and a molecular weight of 398.43 g/mol. Its IUPAC name is dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
PubChem CID23727254
Molecular FormulaC18H22O8S
Molecular Weight398.43 g/mol
Exact Mass398.10
IUPAC Namedimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@@H](OC)O[C@@H]2C[C@]12S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O8S/c1-10-5-7-11(8-6-10)27(21,22)18-9-12(18)26-17(25-4)14(18)13(15(19)23-2)16(20)24-3/h5-8,12-14,17H,9H2,1-4H3/t12-,14-,17+,18-/m1/s1
InChIKeyXFBSHLLGWMEFKF-AQNCSGRASA-N
XLogP0.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 23727335
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
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
methyl (3S)-2-acetyl-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-(phenylsulfonyl) pentanoate
CID 102316434
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
dimethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-(1-methylsulfonyloxypropyl)cyclopropane-1,1-dicarboxylate
CID 10002924
methyl 2-[(4R,6S)-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxan-4-yl]acetate
CID 10640910
methyl 2-[(4S,6R)-2,2-dimethyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxan-4-yl]acetate
CID 11336750
methyl 2-[(4R,6R)-2,2-dimethyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxan-4-yl]acetate
CID 11727547
dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
CID 16743142
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743841
(1S,4S,5R)-4-ethoxy-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 21594534

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate (CID 23727254) is dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1[C@@H](OC)O[C@@H]2C[C@]12S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate?
The InChIKey is XFBSHLLGWMEFKF-AQNCSGRASA-N. The full InChI is InChI=1S/C18H22O8S/c1-10-5-7-11(8-6-10)27(21,22)18-9-12(18)26-17(25-4)14(18)13(15(19)23-2)16(20)24-3/h5-8,12-14,17H,9H2,1-4H3/t12-,14-,17+,18-/m1/s1.
What are the key properties of dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate?
dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate has a molecular weight of 398.43 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate is sourced from PubChem (CID 23727254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).