4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C25H37NO5S — CID 85070408

IUPAC4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC(=Cc1csc(C)n1)C1CC=CCCCCC(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C25H37NO5S/c1-16(13-19-15-32-18(3)26-19)21-12-10-8-6-7-9-11-20(27)17(2)24(30)25(4,5)22(28)14-23(29)31-21/h8,10,13,15,17,20-22,27-28H,6-7,9,11-12,14H2,1-5H3
InChIKeyBQWMEQIBCWMVHJ-UHFFFAOYSA-N
MW463.64 g/mol
LogP4.63
Rot. Bonds2

About 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 85070408) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID85070408
Molecular FormulaC25H37NO5S
Molecular Weight463.64 g/mol
Exact Mass463.24
IUPAC Name4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC(=Cc1csc(C)n1)C1CC=CCCCCC(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C25H37NO5S/c1-16(13-19-15-32-18(3)26-19)21-12-10-8-6-7-9-11-20(27)17(2)24(30)25(4,5)22(28)14-23(29)31-21/h8,10,13,15,17,20-22,27-28H,6-7,9,11-12,14H2,1-5H3
InChIKeyBQWMEQIBCWMVHJ-UHFFFAOYSA-N
XLogP4.63
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione 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

(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9-tetramethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10505737
(4R,7S,8R,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10600701
(4S,7R,8S,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10814495
(4S,7S,8R,9S,13E,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10766994
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59107826
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione
CID 71135948
(4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 118476388
(4E,9S,10S,11R,14S)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-7-azacyclohexadec-4-ene-12,16-dione
CID 68538877
(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione
CID 58594619
4,8-dihydroxy-16-[3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 85315052
(4S,8R,10Z,15S,16S,17S)-4,16-dihydroxy-15,17-dimethyl-8-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7-oxaspiro[2.15]octadec-10-ene-6,18-dione
CID 21456818
(13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59077231

Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 85070408) is 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is CC(=Cc1csc(C)n1)C1CC=CCCCCC(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.
What is the InChIKey of 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is BQWMEQIBCWMVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO5S/c1-16(13-19-15-32-18(3)26-19)21-12-10-8-6-7-9-11-20(27)17(2)24(30)25(4,5)22(28)14-23(29)31-21/h8,10,13,15,17,20-22,27-28H,6-7,9,11-12,14H2,1-5H3.
What are the key properties of 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 463.64 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 85070408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).