cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione

C23H34O4S — CID 56667026

IUPACcis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione
SMILESCO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C(Sc2ccccc2)CC1=O
InChIInChI=1S/C23H34O4S/c1-18-13-9-6-4-3-5-7-12-16-21(26-2)20(24)17-22(23(25)27-18)28-19-14-10-8-11-15-19/h8,10-11,14-15,18,21-22H,3-7,9,12-13,16-17H2,1-2H3/t18-,21+,22?/m1/s1
InChIKeySDISEYVTWQNHCA-LJDIEGPPSA-N
MW406.59 g/mol
LogP5.58
Rot. Bonds3

About cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione

cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione (PubChem CID 56667026) has the molecular formula C23H34O4S and a molecular weight of 406.59 g/mol. Its IUPAC name is cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione.

Molecular Properties

Compound Namecis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione
PubChem CID56667026
Molecular FormulaC23H34O4S
Molecular Weight406.59 g/mol
Exact Mass406.22
IUPAC Namecis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione
SMILESCO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C(Sc2ccccc2)CC1=O
InChIInChI=1S/C23H34O4S/c1-18-13-9-6-4-3-5-7-12-16-21(26-2)20(24)17-22(23(25)27-18)28-19-14-10-8-11-15-19/h8,10-11,14-15,18,21-22H,3-7,9,12-13,16-17H2,1-2H3/t18-,21+,22?/m1/s1
InChIKeySDISEYVTWQNHCA-LJDIEGPPSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione?
The IUPAC name of cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione (CID 56667026) is cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione.
What is the SMILES notation for cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione?
The canonical SMILES for cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione is CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C(Sc2ccccc2)CC1=O.
What is the InChIKey of cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione?
The InChIKey is SDISEYVTWQNHCA-LJDIEGPPSA-N. The full InChI is InChI=1S/C23H34O4S/c1-18-13-9-6-4-3-5-7-12-16-21(26-2)20(24)17-22(23(25)27-18)28-19-14-10-8-11-15-19/h8,10-11,14-15,18,21-22H,3-7,9,12-13,16-17H2,1-2H3/t18-,21+,22?/m1/s1.
What are the key properties of cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione?
cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione has a molecular weight of 406.59 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione is sourced from PubChem (CID 56667026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).