11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile

C27H38N2O5S — CID 72518084

IUPAC11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile
SMILESCC(=Cc1csc(C)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(C#N)CC(=O)O1
InChIInChI=1S/C27H38N2O5S/c1-15-8-7-9-21-23(33-21)12-22(16(2)10-20-14-35-18(4)29-20)34-24(30)11-19(13-28)27(5,6)26(32)17(3)25(15)31/h10,14-15,17,19,21-23,25,31H,7-9,11-12H2,1-6H3
InChIKeyOFAHUSIPRBFHMF-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.87
Rot. Bonds2

About 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile

11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile (PubChem CID 72518084) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile.

Molecular Properties

Compound Name11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile
PubChem CID72518084
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile
SMILESCC(=Cc1csc(C)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(C#N)CC(=O)O1
InChIInChI=1S/C27H38N2O5S/c1-15-8-7-9-21-23(33-21)12-22(16(2)10-20-14-35-18(4)29-20)34-24(30)11-19(13-28)27(5,6)26(32)17(3)25(15)31/h10,14-15,17,19,21-23,25,31H,7-9,11-12H2,1-6H3
InChIKeyOFAHUSIPRBFHMF-UHFFFAOYSA-N
XLogP4.87
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile?
The IUPAC name of 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile (CID 72518084) is 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile.
What is the SMILES notation for 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile?
The canonical SMILES for 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile is CC(=Cc1csc(C)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(C#N)CC(=O)O1.
What is the InChIKey of 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile?
The InChIKey is OFAHUSIPRBFHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-15-8-7-9-21-23(33-21)12-22(16(2)10-20-14-35-18(4)29-20)34-24(30)11-19(13-28)27(5,6)26(32)17(3)25(15)31/h10,14-15,17,19,21-23,25,31H,7-9,11-12H2,1-6H3.
What are the key properties of 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile?
11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile has a molecular weight of 502.68 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile is sourced from PubChem (CID 72518084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).