(13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

C28H37NO7 — CID 20817565

About (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

(13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (PubChem CID 20817565) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

Molecular Properties

• Compound Name: (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
• PubChem CID: 20817565
• Molecular Formula: C28H37NO7
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.26
• IUPAC Name: (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
• SMILES: Cc1nc2cc(C3CC4OC4(C)C/C=C\C(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2o1
• InChI: InChI=1S/C28H37NO7/c1-15-8-7-11-28(6)23(36-28)13-21(18-9-10-20-19(12-18)29-17(3)34-20)35-24(31)14-22(30)27(4,5)26(33)16(2)25(15)32/h7-10,12,15-16,21-23,25,30,32H,11,13-14H2,1-6H3/b8-7-
• InChIKey: VTPXVCTTWUTHPW-FPLPWBNLSA-N
• XLogP: 4.21
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	4.21
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 (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The IUPAC name of (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (CID 20817565) is (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

What is the SMILES notation for (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The canonical SMILES for (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is Cc1nc2cc(C3CC4OC4(C)C/C=C\C(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2o1.

What is the InChIKey of (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The InChIKey is VTPXVCTTWUTHPW-FPLPWBNLSA-N. The full InChI is InChI=1S/C28H37NO7/c1-15-8-7-11-28(6)23(36-28)13-21(18-9-10-20-19(12-18)29-17(3)34-20)35-24(31)14-22(30)27(4,5)26(33)16(2)25(15)32/h7-10,12,15-16,21-23,25,30,32H,11,13-14H2,1-6H3/b8-7-.

What are the key properties of (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

(13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione has a molecular weight of 499.60 g/mol, XLogP of 4.21, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is sourced from PubChem (CID 20817565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).