13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

C23H38O3S — CID 560772

IUPAC13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCCSC(C)C1(O)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1CC3
InChIInChI=1S/C23H38O3S/c1-5-27-15(2)23(26)14-22-11-7-16(23)13-18(22)20(3)9-6-10-21(4,19(24)25)17(20)8-12-22/h15-18,26H,5-14H2,1-4H3,(H,24,25)
InChIKeyRVYFPFIXJQKBEI-UHFFFAOYSA-N
MW394.62 g/mol
LogP5.36
Rot. Bonds4

About 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 560772) has the molecular formula C23H38O3S and a molecular weight of 394.62 g/mol. Its IUPAC name is 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID560772
Molecular FormulaC23H38O3S
Molecular Weight394.62 g/mol
Exact Mass394.25
IUPAC Name13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCCSC(C)C1(O)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1CC3
InChIInChI=1S/C23H38O3S/c1-5-27-15(2)23(26)14-22-11-7-16(23)13-18(22)20(3)9-6-10-21(4,19(24)25)17(20)8-12-22/h15-18,26H,5-14H2,1-4H3,(H,24,25)
InChIKeyRVYFPFIXJQKBEI-UHFFFAOYSA-N
XLogP5.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 560772) is 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is CCSC(C)C1(O)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1CC3.
What is the InChIKey of 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is RVYFPFIXJQKBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3S/c1-5-27-15(2)23(26)14-22-11-7-16(23)13-18(22)20(3)9-6-10-21(4,19(24)25)17(20)8-12-22/h15-18,26H,5-14H2,1-4H3,(H,24,25).
What are the key properties of 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 394.62 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-ethylsulfanylethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 560772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).