methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate

C17H20O6S — CID 11221899

IUPACmethyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate
SMILESCOC(=O)C([C@H]1C=C[C@H]2OC(OC)C[C@@H]12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O6S/c1-21-15-10-13-12(8-9-14(13)23-15)16(17(18)22-2)24(19,20)11-6-4-3-5-7-11/h3-9,12-16H,10H2,1-2H3/t12-,13-,14+,15?,16?/m0/s1
InChIKeyZQYNEFDPADNMTI-QJUBBFGZSA-N
MW352.41 g/mol
LogP1.57
Rot. Bonds5

About methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate

methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate (PubChem CID 11221899) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate
PubChem CID11221899
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Namemethyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate
SMILESCOC(=O)C([C@H]1C=C[C@H]2OC(OC)C[C@@H]12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O6S/c1-21-15-10-13-12(8-9-14(13)23-15)16(17(18)22-2)24(19,20)11-6-4-3-5-7-11/h3-9,12-16H,10H2,1-2H3/t12-,13-,14+,15?,16?/m0/s1
InChIKeyZQYNEFDPADNMTI-QJUBBFGZSA-N
XLogP1.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4S,6aR)-4-[2,2-bis(benzenesulfonyl)ethyl]-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan
CID 102278597
azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134887011
methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate
CID 11124578
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
(1R)-1-(benzenesulfonyl)-1-[(2S,3R)-2-methoxyoxolan-3-yl]-3,3-dimethylbutan-2-one
CID 125114034
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
CID 139815316
methyl (3S,4R)-4-(benzenesulfonyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-enoate
CID 102122701
methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
CID 23726701
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
methyl (2R)-2-[(2R,3S,5R)-5-methyl-3-phenyloxolan-2-yl]propanoate
CID 134900360
methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
CID 164520990

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate?
The IUPAC name of methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate (CID 11221899) is methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate.
What is the SMILES notation for methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate?
The canonical SMILES for methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate is COC(=O)C([C@H]1C=C[C@H]2OC(OC)C[C@@H]12)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate?
The InChIKey is ZQYNEFDPADNMTI-QJUBBFGZSA-N. The full InChI is InChI=1S/C17H20O6S/c1-21-15-10-13-12(8-9-14(13)23-15)16(17(18)22-2)24(19,20)11-6-4-3-5-7-11/h3-9,12-16H,10H2,1-2H3/t12-,13-,14+,15?,16?/m0/s1.
What are the key properties of methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate?
methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate has a molecular weight of 352.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate is sourced from PubChem (CID 11221899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).