(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C22H38O3 — CID 58582981

About (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 58582981) has the molecular formula C22H38O3 and a molecular weight of 351.55 g/mol. Its IUPAC name is (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 58582981
• Molecular Formula: C22H38O3
• Molecular Weight: 351.55 g/mol
• Exact Mass: 351.29
• IUPAC Name: (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: [2H]C1C/C=C(/C)CCC[C@@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
• InChI: InChI=1S/C22H38O3/c1-15-10-8-12-16(2)18(4)19(5)21(24)22(6,7)17(3)14-20(23)25-13-9-11-15/h11,16-19H,8-10,12-14H2,1-7H3/b15-11-/t16-,17+,18+,19-/m1/s1/i13D/t13?,16-,17+,18+,19-
• InChIKey: BHMDQPPPYGIZOD-SAAGBVJTSA-N
• XLogP: 5.58
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 58582981) is (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione is [2H]C1C/C=C(/C)CCC[C@@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1.

What is the InChIKey of (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is BHMDQPPPYGIZOD-SAAGBVJTSA-N. The full InChI is InChI=1S/C22H38O3/c1-15-10-8-12-16(2)18(4)19(5)21(24)22(6,7)17(3)14-20(23)25-13-9-11-15/h11,16-19H,8-10,12-14H2,1-7H3/b15-11-/t16-,17+,18+,19-/m1/s1/i13D/t13?,16-,17+,18+,19-.

What are the key properties of (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 351.55 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 58582981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).