methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate

C26H38O9S2 — CID 88834709

IUPACmethyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CC2C1C2C(OS(C)(=O)=O)C(CCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C26H38O9S2/c1-33-23(28)14-10-5-4-9-13-19-21(27)17-20-24(19)25(20)26(35-37(3,31)32)22(34-36(2,29)30)16-15-18-11-7-6-8-12-18/h6-8,11-12,19-20,22,24-26H,4-5,9-10,13-17H2,1-3H3
InChIKeyCTEAYSHOQILPKN-UHFFFAOYSA-N
MW558.72 g/mol
LogP3.27
Rot. Bonds16

About methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate

methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate (PubChem CID 88834709) has the molecular formula C26H38O9S2 and a molecular weight of 558.72 g/mol. Its IUPAC name is methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate
PubChem CID88834709
Molecular FormulaC26H38O9S2
Molecular Weight558.72 g/mol
Exact Mass558.20
IUPAC Namemethyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CC2C1C2C(OS(C)(=O)=O)C(CCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C26H38O9S2/c1-33-23(28)14-10-5-4-9-13-19-21(27)17-20-24(19)25(20)26(35-37(3,31)32)22(34-36(2,29)30)16-15-18-11-7-6-8-12-18/h6-8,11-12,19-20,22,24-26H,4-5,9-10,13-17H2,1-3H3
InChIKeyCTEAYSHOQILPKN-UHFFFAOYSA-N
XLogP3.27
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate 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

methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-phenylpent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 12851276
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 54558561
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate
CID 101152765
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
CID 57198466
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 7-[(1R,2S,3S)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyl-5-(4-methylphenyl)pent-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22820070
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate?
The IUPAC name of methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate (CID 88834709) is methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate.
What is the SMILES notation for methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate?
The canonical SMILES for methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate is COC(=O)CCCCCCC1C(=O)CC2C1C2C(OS(C)(=O)=O)C(CCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate?
The InChIKey is CTEAYSHOQILPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O9S2/c1-33-23(28)14-10-5-4-9-13-19-21(27)17-20-24(19)25(20)26(35-37(3,31)32)22(34-36(2,29)30)16-15-18-11-7-6-8-12-18/h6-8,11-12,19-20,22,24-26H,4-5,9-10,13-17H2,1-3H3.
What are the key properties of methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate?
methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate has a molecular weight of 558.72 g/mol, XLogP of 3.27, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S)-6-[1,2-bis(methylsulfonyloxy)-4-phenylbutyl]-3-oxo-2-bicyclo[3.1.0]hexanyl]heptanoate is sourced from PubChem (CID 88834709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).