C27H32O8 — CID 171369791

About

(PubChem CID 171369791) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol.

Molecular Properties

• PubChem CID: 171369791
• Molecular Formula: C27H32O8
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.21
• IUPAC Name: —
• SMILES: CC1=C[C@H]2O[C@@H]3CC4OC(=O)/C=C\C=C\C(=O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@@]4(C)[C@]31CO1
• InChI: InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19?,20-,21-,25+,26-,27+/m1/s1
• InChIKey: GXCGYHWSYNQVHU-GTOILBSMSA-N
• XLogP: 3.12
• TPSA: 100.66 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ?

The IUPAC name of (CID 171369791) is not available.

What is the SMILES notation for ?

The canonical SMILES for is CC1=C[C@H]2O[C@@H]3CC4OC(=O)/C=C\C=C\C(=O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@@]4(C)[C@]31CO1.

What is the InChIKey of ?

The InChIKey is GXCGYHWSYNQVHU-GTOILBSMSA-N. The full InChI is InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19?,20-,21-,25+,26-,27+/m1/s1.

What are the key properties of ?

has a molecular weight of 484.55 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for is sourced from PubChem (CID 171369791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).