(2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane

C21H42O4 — CID 71163839

IUPAC(2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane
SMILESCCCCOC1C(OCCCC)[C@H](OCCCC)[C@H](C)O[C@H]1C(C)C
InChIInChI=1S/C21H42O4/c1-7-10-13-22-19-17(6)25-18(16(4)5)20(23-14-11-8-2)21(19)24-15-12-9-3/h16-21H,7-15H2,1-6H3/t17-,18-,19+,20?,21?/m0/s1
InChIKeyXVOCQFHWWJZVCY-DOIVMEMASA-N
MW358.56 g/mol
LogP4.99
Rot. Bonds13

About (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane

(2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane (PubChem CID 71163839) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane.

Molecular Properties

Compound Name(2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane
PubChem CID71163839
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name(2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane
SMILESCCCCOC1C(OCCCC)[C@H](OCCCC)[C@H](C)O[C@H]1C(C)C
InChIInChI=1S/C21H42O4/c1-7-10-13-22-19-17(6)25-18(16(4)5)20(23-14-11-8-2)21(19)24-15-12-9-3/h16-21H,7-15H2,1-6H3/t17-,18-,19+,20?,21?/m0/s1
InChIKeyXVOCQFHWWJZVCY-DOIVMEMASA-N
XLogP4.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.99
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 (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane?
The IUPAC name of (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane (CID 71163839) is (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane.
What is the SMILES notation for (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane?
The canonical SMILES for (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane is CCCCOC1C(OCCCC)[C@H](OCCCC)[C@H](C)O[C@H]1C(C)C.
What is the InChIKey of (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane?
The InChIKey is XVOCQFHWWJZVCY-DOIVMEMASA-N. The full InChI is InChI=1S/C21H42O4/c1-7-10-13-22-19-17(6)25-18(16(4)5)20(23-14-11-8-2)21(19)24-15-12-9-3/h16-21H,7-15H2,1-6H3/t17-,18-,19+,20?,21?/m0/s1.
What are the key properties of (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane?
(2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane has a molecular weight of 358.56 g/mol, XLogP of 4.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane is sourced from PubChem (CID 71163839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).