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

C18H22O6S — CID 72697241

IUPAC3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
SMILESCO[C@@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C(C)=O)C(C)=O
InChIInChI=1S/C18H22O6S/c1-10-5-7-13(8-6-10)25(21,22)18-9-14(18)24-17(23-4)16(18)15(11(2)19)12(3)20/h5-8,14-17H,9H2,1-4H3/t14-,16+,17-,18-/m1/s1
InChIKeyMAIWTHVUPWNDBK-BZZMCLGOSA-N
MW366.44 g/mol
LogP1.69
Rot. Bonds6

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

3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione (PubChem CID 72697241) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
PubChem CID72697241
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
SMILESCO[C@@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C(C)=O)C(C)=O
InChIInChI=1S/C18H22O6S/c1-10-5-7-13(8-6-10)25(21,22)18-9-14(18)24-17(23-4)16(18)15(11(2)19)12(3)20/h5-8,14-17H,9H2,1-4H3/t14-,16+,17-,18-/m1/s1
InChIKeyMAIWTHVUPWNDBK-BZZMCLGOSA-N
XLogP1.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1S,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]-3-oxobutanoate
CID 102363055
(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11522162
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate
CID 11428310
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
cis-ethyl (1S,3S)-3-hydroxy-1-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 102000987
[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 98512350
(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
CID 54218560
[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 87752334
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione?
The IUPAC name of 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) is 3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione?
The canonical SMILES for 3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione is CO[C@@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C(C)=O)C(C)=O.
What is the InChIKey of 3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione?
The InChIKey is MAIWTHVUPWNDBK-BZZMCLGOSA-N. The full InChI is InChI=1S/C18H22O6S/c1-10-5-7-13(8-6-10)25(21,22)18-9-14(18)24-17(23-4)16(18)15(11(2)19)12(3)20/h5-8,14-17H,9H2,1-4H3/t14-,16+,17-,18-/m1/s1.
What are the key properties of 3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione?
3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione has a molecular weight of 366.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione is sourced from PubChem (CID 72697241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).