(3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran

C18H33FO4 — CID 70861298

IUPAC(3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran
SMILESCCCCOCC1O[C@H](F)C=C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C18H33FO4/c1-4-7-10-20-14-16-18(22-12-9-6-3)15(13-17(19)23-16)21-11-8-5-2/h13,16-18H,4-12,14H2,1-3H3/t16?,17-,18-/m0/s1
InChIKeyPTTSZOYIAHBZBU-FQECFTEESA-N
MW332.46 g/mol
LogP4.38
Rot. Bonds13

About (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran

(3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran (PubChem CID 70861298) has the molecular formula C18H33FO4 and a molecular weight of 332.46 g/mol. Its IUPAC name is (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran
PubChem CID70861298
Molecular FormulaC18H33FO4
Molecular Weight332.46 g/mol
Exact Mass332.24
IUPAC Name(3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran
SMILESCCCCOCC1O[C@H](F)C=C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C18H33FO4/c1-4-7-10-20-14-16-18(22-12-9-6-3)15(13-17(19)23-16)21-11-8-5-2/h13,16-18H,4-12,14H2,1-3H3/t16?,17-,18-/m0/s1
InChIKeyPTTSZOYIAHBZBU-FQECFTEESA-N
XLogP4.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran?
The IUPAC name of (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran (CID 70861298) is (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran.
What is the SMILES notation for (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran?
The canonical SMILES for (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran is CCCCOCC1O[C@H](F)C=C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran?
The InChIKey is PTTSZOYIAHBZBU-FQECFTEESA-N. The full InChI is InChI=1S/C18H33FO4/c1-4-7-10-20-14-16-18(22-12-9-6-3)15(13-17(19)23-16)21-11-8-5-2/h13,16-18H,4-12,14H2,1-3H3/t16?,17-,18-/m0/s1.
What are the key properties of (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran?
(3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran has a molecular weight of 332.46 g/mol, XLogP of 4.38, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3,4-dibutoxy-2-(butoxymethyl)-6-fluoro-3,6-dihydro-2H-pyran is sourced from PubChem (CID 70861298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).