(3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one

C18H33FO5 — CID 71129985

IUPAC(3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one
SMILESCCCCOCC1OC(=O)[C@H](OCCCC)C(OCCCC)[C@@H]1F
InChIInChI=1S/C18H33FO5/c1-4-7-10-21-13-14-15(19)16(22-11-8-5-2)17(18(20)24-14)23-12-9-6-3/h14-17H,4-13H2,1-3H3/t14?,15-,16?,17-/m1/s1
InChIKeyLWXASMDJFLEPOK-MNAZLIDISA-N
MW348.46 g/mol
LogP3.44
Rot. Bonds13

About (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one

(3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one (PubChem CID 71129985) has the molecular formula C18H33FO5 and a molecular weight of 348.46 g/mol. Its IUPAC name is (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one.

Molecular Properties

Compound Name(3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one
PubChem CID71129985
Molecular FormulaC18H33FO5
Molecular Weight348.46 g/mol
Exact Mass348.23
IUPAC Name(3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one
SMILESCCCCOCC1OC(=O)[C@H](OCCCC)C(OCCCC)[C@@H]1F
InChIInChI=1S/C18H33FO5/c1-4-7-10-21-13-14-15(19)16(22-11-8-5-2)17(18(20)24-14)23-12-9-6-3/h14-17H,4-13H2,1-3H3/t14?,15-,16?,17-/m1/s1
InChIKeyLWXASMDJFLEPOK-MNAZLIDISA-N
XLogP3.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one?
The IUPAC name of (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one (CID 71129985) is (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one.
What is the SMILES notation for (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one?
The canonical SMILES for (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one is CCCCOCC1OC(=O)[C@H](OCCCC)C(OCCCC)[C@@H]1F.
What is the InChIKey of (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one?
The InChIKey is LWXASMDJFLEPOK-MNAZLIDISA-N. The full InChI is InChI=1S/C18H33FO5/c1-4-7-10-21-13-14-15(19)16(22-11-8-5-2)17(18(20)24-14)23-12-9-6-3/h14-17H,4-13H2,1-3H3/t14?,15-,16?,17-/m1/s1.
What are the key properties of (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one?
(3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one has a molecular weight of 348.46 g/mol, XLogP of 3.44, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,4-dibutoxy-6-(butoxymethyl)-5-fluorooxan-2-one is sourced from PubChem (CID 71129985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).