10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C29H42ClNO7 — CID 142652967

About 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142652967) has the molecular formula C29H42ClNO7 and a molecular weight of 552.11 g/mol. Its IUPAC name is 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142652967
• Molecular Formula: C29H42ClNO7
• Molecular Weight: 552.11 g/mol
• Exact Mass: 551.26
• IUPAC Name: 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C=CCCC1C(=O)C(C)(C)C(O)CC(=O)OC(C(Cl)=Cc2coc(C)n2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C29H42ClNO7/c1-7-8-11-20-26(34)17(2)10-9-12-29(6)24(38-29)14-22(21(30)13-19-16-36-18(3)31-19)37-25(33)15-23(32)28(4,5)27(20)35/h7,13,16-17,20,22-24,26,32,34H,1,8-12,14-15H2,2-6H3
• InChIKey: JMHGPUBIYZCCFP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.11
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 142652967) is 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CCCC1C(=O)C(C)(C)C(O)CC(=O)OC(C(Cl)=Cc2coc(C)n2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is JMHGPUBIYZCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClNO7/c1-7-8-11-20-26(34)17(2)10-9-12-29(6)24(38-29)14-22(21(30)13-19-16-36-18(3)31-19)37-25(33)15-23(32)28(4,5)27(20)35/h7,13,16-17,20,22-24,26,32,34H,1,8-12,14-15H2,2-6H3.

What are the key properties of 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 552.11 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142652967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).