(2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane

C23H48O5 — CID 89143933

IUPAC(2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane
SMILESCCCCOC[C@@H](OC)[C@@H](OCCCC)[C@H](OCCCC)[C@H](C)OCCCC
InChIInChI=1S/C23H48O5/c1-7-11-15-25-19-21(24-6)23(28-18-14-10-4)22(27-17-13-9-3)20(5)26-16-12-8-2/h20-23H,7-19H2,1-6H3/t20-,21+,22+,23+/m0/s1
InChIKeyPPJKKGCBSHOAFS-WBADGQHESA-N
MW404.63 g/mol
LogP5.39
Rot. Bonds21

About (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane

(2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane (PubChem CID 89143933) has the molecular formula C23H48O5 and a molecular weight of 404.63 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane
PubChem CID89143933
Molecular FormulaC23H48O5
Molecular Weight404.63 g/mol
Exact Mass404.35
IUPAC Name(2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane
SMILESCCCCOC[C@@H](OC)[C@@H](OCCCC)[C@H](OCCCC)[C@H](C)OCCCC
InChIInChI=1S/C23H48O5/c1-7-11-15-25-19-21(24-6)23(28-18-14-10-4)22(27-17-13-9-3)20(5)26-16-12-8-2/h20-23H,7-19H2,1-6H3/t20-,21+,22+,23+/m0/s1
InChIKeyPPJKKGCBSHOAFS-WBADGQHESA-N
XLogP5.39
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.63
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane?
The IUPAC name of (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane (CID 89143933) is (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane.
What is the SMILES notation for (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane?
The canonical SMILES for (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane is CCCCOC[C@@H](OC)[C@@H](OCCCC)[C@H](OCCCC)[C@H](C)OCCCC.
What is the InChIKey of (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane?
The InChIKey is PPJKKGCBSHOAFS-WBADGQHESA-N. The full InChI is InChI=1S/C23H48O5/c1-7-11-15-25-19-21(24-6)23(28-18-14-10-4)22(27-17-13-9-3)20(5)26-16-12-8-2/h20-23H,7-19H2,1-6H3/t20-,21+,22+,23+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane?
(2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane has a molecular weight of 404.63 g/mol, XLogP of 5.39, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1,3,4,5-tetrabutoxy-2-methoxyhexane is sourced from PubChem (CID 89143933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).