methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate

C22H26O11S — CID 16743663

IUPACmethyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)O[C@@H]([C@H](OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26O11S/c1-11-6-8-14(9-7-11)34(27,28)10-15-16-17(29-4)18(31-12(2)23)19(32-13(3)24)22(15,20(25)30-5)21(26)33-16/h6-9,15-19H,10H2,1-5H3/t15-,16+,17-,18+,19+,22-/m0/s1
InChIKeyIFJQHRLLZKKYIZ-VBDJCPRNSA-N
MW498.51 g/mol
LogP0.36
Rot. Bonds7

About methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate

methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 16743663) has the molecular formula C22H26O11S and a molecular weight of 498.51 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID16743663
Molecular FormulaC22H26O11S
Molecular Weight498.51 g/mol
Exact Mass498.12
IUPAC Namemethyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)O[C@@H]([C@H](OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26O11S/c1-11-6-8-14(9-7-11)34(27,28)10-15-16-17(29-4)18(31-12(2)23)19(32-13(3)24)22(15,20(25)30-5)21(26)33-16/h6-9,15-19H,10H2,1-5H3/t15-,16+,17-,18+,19+,22-/m0/s1
InChIKeyIFJQHRLLZKKYIZ-VBDJCPRNSA-N
XLogP0.36
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-4-phenylmethoxy-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743845
methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 139090942
methyl (1S,5R,6R,7S,9R)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate
CID 11122496
[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
CID 23584509
methyl (1R,5S,6S,7R,9S)-7-methoxy-9-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-oxabicyclo[3.2.2]nonane-6-carboxylate
CID 101377829
[(1S,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
CID 102472447
(1S,2S,5R,6S,8R,9S)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
CID 177418905
(1R,2R,5S,6R,8S,9R)-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
CID 177429936
(1R,2R,5S,6R,8S,9R)-9-methyl-8-[(4-methylphenyl)sulfinylmethyl]-3,7-dioxatetracyclo[6.4.0.02,6.05,9]dodecane-4,11-dione
CID 177496925

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate (CID 16743663) is methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@@]12C(=O)O[C@@H]([C@H](OC)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is IFJQHRLLZKKYIZ-VBDJCPRNSA-N. The full InChI is InChI=1S/C22H26O11S/c1-11-6-8-14(9-7-11)34(27,28)10-15-16-17(29-4)18(31-12(2)23)19(32-13(3)24)22(15,20(25)30-5)21(26)33-16/h6-9,15-19H,10H2,1-5H3/t15-,16+,17-,18+,19+,22-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate?
methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 498.51 g/mol, XLogP of 0.36, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 16743663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).