(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol

C21H38O4 — CID 155326855

IUPAC(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
SMILESC=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OCC(CC)CC
InChIInChI=1S/C21H38O4/c1-7-19(8-2)14-23-16(4)11-9-10-12-17(5)24-21-15(3)13-20(22)18(6)25-21/h9,11,15,17-22H,4,7-8,10,12-14H2,1-3,5-6H3/b11-9+/t15-,17-,18+,20-,21-/m1/s1
InChIKeyBWVJLHWWFFKBKQ-PJNGKQFOSA-N
MW354.53 g/mol
LogP4.83
Rot. Bonds11

About (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol

(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol (PubChem CID 155326855) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
PubChem CID155326855
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
SMILESC=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OCC(CC)CC
InChIInChI=1S/C21H38O4/c1-7-19(8-2)14-23-16(4)11-9-10-12-17(5)24-21-15(3)13-20(22)18(6)25-21/h9,11,15,17-22H,4,7-8,10,12-14H2,1-3,5-6H3/b11-9+/t15-,17-,18+,20-,21-/m1/s1
InChIKeyBWVJLHWWFFKBKQ-PJNGKQFOSA-N
XLogP4.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol?
The IUPAC name of (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol (CID 155326855) is (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol.
What is the SMILES notation for (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol?
The canonical SMILES for (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol is C=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OCC(CC)CC.
What is the InChIKey of (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol?
The InChIKey is BWVJLHWWFFKBKQ-PJNGKQFOSA-N. The full InChI is InChI=1S/C21H38O4/c1-7-19(8-2)14-23-16(4)11-9-10-12-17(5)24-21-15(3)13-20(22)18(6)25-21/h9,11,15,17-22H,4,7-8,10,12-14H2,1-3,5-6H3/b11-9+/t15-,17-,18+,20-,21-/m1/s1.
What are the key properties of (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol?
(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol has a molecular weight of 354.53 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol is sourced from PubChem (CID 155326855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).