1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C27H41NO7S — CID 54341508

IUPAC1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCOCc1nc(CC=CC2OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC3OC3(O)C2O)cs1
InChIInChI=1S/C27H41NO7S/c1-17-8-6-11-21-27(32,35-21)25(31)20(10-7-9-19-16-36-22(28-19)15-33-5)34-23(29)12-13-26(3,4)24(30)18(2)14-17/h7,10,16-18,20-21,25,31-32H,6,8-9,11-15H2,1-5H3
InChIKeyTZGSVDODLINQSD-UHFFFAOYSA-N
MW523.69 g/mol
LogP3.97
Rot. Bonds5

About 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 54341508) has the molecular formula C27H41NO7S and a molecular weight of 523.69 g/mol. Its IUPAC name is 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID54341508
Molecular FormulaC27H41NO7S
Molecular Weight523.69 g/mol
Exact Mass523.26
IUPAC Name1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCOCc1nc(CC=CC2OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC3OC3(O)C2O)cs1
InChIInChI=1S/C27H41NO7S/c1-17-8-6-11-21-27(32,35-21)25(31)20(10-7-9-19-16-36-22(28-19)15-33-5)34-23(29)12-13-26(3,4)24(30)18(2)14-17/h7,10,16-18,20-21,25,31-32H,6,8-9,11-15H2,1-5H3
InChIKeyTZGSVDODLINQSD-UHFFFAOYSA-N
XLogP3.97
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 54341508) is 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is COCc1nc(CC=CC2OC(=O)CCC(C)(C)C(=O)C(C)CC(C)CCCC3OC3(O)C2O)cs1.
What is the InChIKey of 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is TZGSVDODLINQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO7S/c1-17-8-6-11-21-27(32,35-21)25(31)20(10-7-9-19-16-36-22(28-19)15-33-5)34-23(29)12-13-26(3,4)24(30)18(2)14-17/h7,10,16-18,20-21,25,31-32H,6,8-9,11-15H2,1-5H3.
What are the key properties of 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 523.69 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-3-[3-[2-(methoxymethyl)-1,3-thiazol-4-yl]prop-1-enyl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 54341508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).