(2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol

C15H24O3 — CID 88485921

IUPAC(2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol
SMILESC/C=C/C=C/C=C(\C)/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)O
InChIInChI=1S/C15H24O3/c1-5-6-7-8-9-11(2)15-13(16)14(17-4)12(3)10-18-15/h5-9,12-16H,10H2,1-4H3/b6-5+,8-7+,11-9+/t12-,13+,14-,15-/m0/s1
InChIKeyNJHBZNNZXUXYMD-MKVIASFISA-N
MW252.35 g/mol
LogP2.80
Rot. Bonds4

About (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol

(2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol (PubChem CID 88485921) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol
PubChem CID88485921
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol
SMILESC/C=C/C=C/C=C(\C)/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)O
InChIInChI=1S/C15H24O3/c1-5-6-7-8-9-11(2)15-13(16)14(17-4)12(3)10-18-15/h5-9,12-16H,10H2,1-4H3/b6-5+,8-7+,11-9+/t12-,13+,14-,15-/m0/s1
InChIKeyNJHBZNNZXUXYMD-MKVIASFISA-N
XLogP2.80
TPSA38.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity331

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol with MolForge

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Related Compounds

Restrictinol
CID 10107729
(2S,3R,6S)-2,6-dimethyl-2-(4-methylpent-3-enyl)-6-vinyl-tetrahydropyran-3-ol
CID 129906296
(2R,3S,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-ol
CID 153349112
Desmethylrestrictinol
CID 163007352
(12R,13R)-dihydroxylanomycinol
CID 156581483
(12S,13S)-dihydroxylanomycinol
CID 156581484
(12R,13S)-dihydroxylanomycinol
CID 156581485
(12S,13R)-dihydroxylanomycinol
CID 156581486
Chaunopyran A
CID 139589702
(2R,3S,4R,5R)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol
CID 134983612
Rel-(3r,6r,7s)-3,7,11-trimethyl-3,7-epoxy-1,10-dodecadien-6-ol
CID 86765255
[(2S,3S)-3-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-2-methyloxiran-2-yl]methanol
CID 132087250

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol (CID 88485921) is (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol is C/C=C/C=C/C=C(\C)/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)O.
What is the InChIKey of (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol?
The InChIKey is NJHBZNNZXUXYMD-MKVIASFISA-N. The full InChI is InChI=1S/C15H24O3/c1-5-6-7-8-9-11(2)15-13(16)14(17-4)12(3)10-18-15/h5-9,12-16H,10H2,1-4H3/b6-5+,8-7+,11-9+/t12-,13+,14-,15-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol?
(2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol has a molecular weight of 252.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol is sourced from PubChem (CID 88485921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).