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

C21H36O3 — CID 58582995

IUPAC(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILES[2H]C1C/C=C\CCC[C@@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C21H36O3/c1-15-12-10-8-7-9-11-13-24-19(22)14-16(2)21(5,6)20(23)18(4)17(15)3/h7,9,15-18H,8,10-14H2,1-6H3/b9-7-/t15-,16+,17+,18-/m1/s1/i13D/t13?,15-,16+,17+,18-
InChIKeyARHOSOFYGSBRPI-BQYUBJTHSA-N
MW337.52 g/mol
LogP5.19
Rot. Bonds

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

(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 58582995) has the molecular formula C21H36O3 and a molecular weight of 337.52 g/mol. Its IUPAC name is (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID58582995
Molecular FormulaC21H36O3
Molecular Weight337.52 g/mol
Exact Mass337.27
IUPAC Name(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILES[2H]C1C/C=C\CCC[C@@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O1
InChIInChI=1S/C21H36O3/c1-15-12-10-8-7-9-11-13-24-19(22)14-16(2)21(5,6)20(23)18(4)17(15)3/h7,9,15-18H,8,10-14H2,1-6H3/b9-7-/t15-,16+,17+,18-/m1/s1/i13D/t13?,15-,16+,17+,18-
InChIKeyARHOSOFYGSBRPI-BQYUBJTHSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 58582995) is (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-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-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione is [2H]C1C/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-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is ARHOSOFYGSBRPI-BQYUBJTHSA-N. The full InChI is InChI=1S/C21H36O3/c1-15-12-10-8-7-9-11-13-24-19(22)14-16(2)21(5,6)20(23)18(4)17(15)3/h7,9,15-18H,8,10-14H2,1-6H3/b9-7-/t15-,16+,17+,18-/m1/s1/i13D/t13?,15-,16+,17+,18-.
What are the key properties of (4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 337.52 g/mol, XLogP of 5.19, 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-hexamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 58582995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).