(2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol

C19H36O4 — CID 22855983

IUPAC(2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol
SMILESCCCCCCC/C=C/[C@@H]1OC[C@@H](OCCCC)[C@H](OC)[C@@H]1O
InChIInChI=1S/C19H36O4/c1-4-6-8-9-10-11-12-13-16-18(20)19(21-3)17(15-23-16)22-14-7-5-2/h12-13,16-20H,4-11,14-15H2,1-3H3/b13-12+/t16-,17+,18+,19-/m0/s1
InChIKeyRZXXAFIPJZQWOR-KENJKRGESA-N
MW328.49 g/mol
LogP3.86
Rot. Bonds12

About (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol

(2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol (PubChem CID 22855983) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol
PubChem CID22855983
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name(2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol
SMILESCCCCCCC/C=C/[C@@H]1OC[C@@H](OCCCC)[C@H](OC)[C@@H]1O
InChIInChI=1S/C19H36O4/c1-4-6-8-9-10-11-12-13-16-18(20)19(21-3)17(15-23-16)22-14-7-5-2/h12-13,16-20H,4-11,14-15H2,1-3H3/b13-12+/t16-,17+,18+,19-/m0/s1
InChIKeyRZXXAFIPJZQWOR-KENJKRGESA-N
XLogP3.86
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol?
The IUPAC name of (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol (CID 22855983) is (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol.
What is the SMILES notation for (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol?
The canonical SMILES for (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol is CCCCCCC/C=C/[C@@H]1OC[C@@H](OCCCC)[C@H](OC)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol?
The InChIKey is RZXXAFIPJZQWOR-KENJKRGESA-N. The full InChI is InChI=1S/C19H36O4/c1-4-6-8-9-10-11-12-13-16-18(20)19(21-3)17(15-23-16)22-14-7-5-2/h12-13,16-20H,4-11,14-15H2,1-3H3/b13-12+/t16-,17+,18+,19-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol?
(2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol has a molecular weight of 328.49 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-butoxy-4-methoxy-2-[(E)-non-1-enyl]oxan-3-ol is sourced from PubChem (CID 22855983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).