cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione

C23H34O6S — CID 135337894

IUPACcis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
SMILESCO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)CC(S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H34O6S/c1-18-13-9-6-4-3-5-7-12-16-20(28-2)23(25)21(17-22(24)29-18)30(26,27)19-14-10-8-11-15-19/h8,10-11,14-15,18,20-21H,3-7,9,12-13,16-17H2,1-2H3/t18-,20+,21?/m1/s1
InChIKeyCMIXEQBLYLINSP-LGWYJFNUSA-N
MW438.59 g/mol
LogP4.26
Rot. Bonds3

About cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione

cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione (PubChem CID 135337894) has the molecular formula C23H34O6S and a molecular weight of 438.59 g/mol. Its IUPAC name is cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione.

Molecular Properties

Compound Namecis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
PubChem CID135337894
Molecular FormulaC23H34O6S
Molecular Weight438.59 g/mol
Exact Mass438.21
IUPAC Namecis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
SMILESCO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)CC(S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H34O6S/c1-18-13-9-6-4-3-5-7-12-16-20(28-2)23(25)21(17-22(24)29-18)30(26,27)19-14-10-8-11-15-19/h8,10-11,14-15,18,20-21H,3-7,9,12-13,16-17H2,1-2H3/t18-,20+,21?/m1/s1
InChIKeyCMIXEQBLYLINSP-LGWYJFNUSA-N
XLogP4.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione?
The IUPAC name of cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione (CID 135337894) is cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione.
What is the SMILES notation for cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione?
The canonical SMILES for cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione is CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)CC(S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione?
The InChIKey is CMIXEQBLYLINSP-LGWYJFNUSA-N. The full InChI is InChI=1S/C23H34O6S/c1-18-13-9-6-4-3-5-7-12-16-20(28-2)23(25)21(17-22(24)29-18)30(26,27)19-14-10-8-11-15-19/h8,10-11,14-15,18,20-21H,3-7,9,12-13,16-17H2,1-2H3/t18-,20+,21?/m1/s1.
What are the key properties of cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione?
cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione has a molecular weight of 438.59 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione is sourced from PubChem (CID 135337894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).