(3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate

C22H32O5S — CID 20734141

IUPAC(3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate
SMILESCCC1(COC(=O)c2cc(C)c(O)c(C)c2)COC2(CC(C)SC(C)C2)OC1
InChIInChI=1S/C22H32O5S/c1-6-21(11-25-20(24)18-7-14(2)19(23)15(3)8-18)12-26-22(27-13-21)9-16(4)28-17(5)10-22/h7-8,16-17,23H,6,9-13H2,1-5H3
InChIKeyAEXRMAREWQBONT-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.61
Rot. Bonds4

About (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate

(3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate (PubChem CID 20734141) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate.

Molecular Properties

Compound Name(3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate
PubChem CID20734141
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name(3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate
SMILESCCC1(COC(=O)c2cc(C)c(O)c(C)c2)COC2(CC(C)SC(C)C2)OC1
InChIInChI=1S/C22H32O5S/c1-6-21(11-25-20(24)18-7-14(2)19(23)15(3)8-18)12-26-22(27-13-21)9-16(4)28-17(5)10-22/h7-8,16-17,23H,6,9-13H2,1-5H3
InChIKeyAEXRMAREWQBONT-UHFFFAOYSA-N
XLogP4.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate 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 (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate?
The IUPAC name of (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate (CID 20734141) is (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate.
What is the SMILES notation for (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate?
The canonical SMILES for (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate is CCC1(COC(=O)c2cc(C)c(O)c(C)c2)COC2(CC(C)SC(C)C2)OC1.
What is the InChIKey of (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate?
The InChIKey is AEXRMAREWQBONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5S/c1-6-21(11-25-20(24)18-7-14(2)19(23)15(3)8-18)12-26-22(27-13-21)9-16(4)28-17(5)10-22/h7-8,16-17,23H,6,9-13H2,1-5H3.
What are the key properties of (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate?
(3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate has a molecular weight of 408.56 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-8,10-dimethyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl 4-hydroxy-3,5-dimethylbenzoate is sourced from PubChem (CID 20734141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).