1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C29H45NO6S — CID 87381100

About 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87381100) has the molecular formula C29H45NO6S and a molecular weight of 535.75 g/mol. Its IUPAC name is 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 87381100
• Molecular Formula: C29H45NO6S
• Molecular Weight: 535.75 g/mol
• Exact Mass: 535.30
• IUPAC Name: 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CCCC1CC(C)CCCC2(C)OC2(O)C(O)C(C(C)=Cc2csc(C)n2)OC(=O)CCC(C)(C)C1=O
• InChI: InChI=1S/C29H45NO6S/c1-8-10-21-15-18(2)11-9-13-28(7)29(34,36-28)26(33)24(19(3)16-22-17-37-20(4)30-22)35-23(31)12-14-27(5,6)25(21)32/h16-18,21,24,26,33-34H,8-15H2,1-7H3
• InChIKey: MTRSZGUZRQAFOV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.75
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87381100) is 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CCCC1CC(C)CCCC2(C)OC2(O)C(O)C(C(C)=Cc2csc(C)n2)OC(=O)CCC(C)(C)C1=O.

What is the InChIKey of 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is MTRSZGUZRQAFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO6S/c1-8-10-21-15-18(2)11-9-13-28(7)29(34,36-28)26(33)24(19(3)16-22-17-37-20(4)30-22)35-23(31)12-14-27(5,6)25(21)32/h16-18,21,24,26,33-34H,8-15H2,1-7H3.

What are the key properties of 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 535.75 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87381100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).