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

C28H30O11S — CID 16743845

IUPACmethyl (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
SMILESCOC(=O)[C@@]12C(=O)O[C@@H]([C@H](OCc3ccccc3)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30O11S/c1-16-10-12-20(13-11-16)40(33,34)15-21-22-23(36-14-19-8-6-5-7-9-19)24(37-17(2)29)25(38-18(3)30)28(21,26(31)35-4)27(32)39-22/h5-13,21-25H,14-15H2,1-4H3/t21-,22+,23-,24+,25+,28-/m0/s1
InChIKeyAWKIAZKRFZHBRV-KPMVRSIDSA-N
MW574.60 g/mol
LogP1.93
Rot. Bonds9

About 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

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 (PubChem CID 16743845) has the molecular formula C28H30O11S and a molecular weight of 574.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID16743845
Molecular FormulaC28H30O11S
Molecular Weight574.60 g/mol
Exact Mass574.15
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12C(=O)O[C@@H]([C@H](OCc3ccccc3)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]2CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30O11S/c1-16-10-12-20(13-11-16)40(33,34)15-21-22-23(36-14-19-8-6-5-7-9-19)24(37-17(2)29)25(38-18(3)30)28(21,26(31)35-4)27(32)39-22/h5-13,21-25H,14-15H2,1-4H3/t21-,22+,23-,24+,25+,28-/m0/s1
InChIKeyAWKIAZKRFZHBRV-KPMVRSIDSA-N
XLogP1.93
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 51.93
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-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-4-phenylmethoxy-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-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743663
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
4-(4-Methylphenyl)sulfonyl-6-phenylmethoxy-1-oxaspiro[4.5]decan-2-one
CID 10501930
dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 45139368
diethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 45139369
dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
CID 45141946
diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
CID 45142179
dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
CID 50924662
diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
CID 50924663
dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924816
diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924817

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C(=O)O[C@@H]([C@H](OCc3ccccc3)[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-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-4-phenylmethoxy-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is AWKIAZKRFZHBRV-KPMVRSIDSA-N. The full InChI is InChI=1S/C28H30O11S/c1-16-10-12-20(13-11-16)40(33,34)15-21-22-23(36-14-19-8-6-5-7-9-19)24(37-17(2)29)25(38-18(3)30)28(21,26(31)35-4)27(32)39-22/h5-13,21-25H,14-15H2,1-4H3/t21-,22+,23-,24+,25+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 574.60 g/mol, XLogP of 1.93, 9 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-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-4-phenylmethoxy-6-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 16743845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).