(3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol

C24H44O7 — CID 145368493

IUPAC(3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol
SMILESCCC(OC)C(C)C1OC1C(O)C/C=C/C=C(\C)C1OC(C)C(OC)CC1OC.CO
InChIInChI=1S/C23H40O6.CH4O/c1-8-18(25-5)15(3)22-23(29-22)17(24)12-10-9-11-14(2)21-20(27-7)13-19(26-6)16(4)28-21;1-2/h9-11,15-24H,8,12-13H2,1-7H3;2H,1H3/b10-9+,14-11+;
InChIKeyUXINWRKDTPBZLK-LNOWYYFQSA-N
MW444.61 g/mol
LogP2.88
Rot. Bonds11

About (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol

(3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol (PubChem CID 145368493) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol.

Molecular Properties

Compound Name(3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol
PubChem CID145368493
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name(3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol
SMILESCCC(OC)C(C)C1OC1C(O)C/C=C/C=C(\C)C1OC(C)C(OC)CC1OC.CO
InChIInChI=1S/C23H40O6.CH4O/c1-8-18(25-5)15(3)22-23(29-22)17(24)12-10-9-11-14(2)21-20(27-7)13-19(26-6)16(4)28-21;1-2/h9-11,15-24H,8,12-13H2,1-7H3;2H,1H3/b10-9+,14-11+;
InChIKeyUXINWRKDTPBZLK-LNOWYYFQSA-N
XLogP2.88
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol with MolForge

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Related Compounds

(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2S,3S,5R,6R)-3,5,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 130424697
(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
CID 145368389
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
CID 155617011
2,3,5-trimethoxy-6-[(2E,4E)-11-methoxy-10-methyltrideca-2,4-dien-2-yl]oxane
CID 145368357
(1R,2R,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 130424706
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 155617013
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 155617002
(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol
CID 145368472
(1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 155616996
(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 155617026
(1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol
CID 172717117
(2S,4R)-4-[(2R,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]-2-[(2S,3E,5E)-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-2-yl]oxetan-2-ol
CID 130424837

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol?
The IUPAC name of (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol (CID 145368493) is (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol.
What is the SMILES notation for (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol?
The canonical SMILES for (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol is CCC(OC)C(C)C1OC1C(O)C/C=C/C=C(\C)C1OC(C)C(OC)CC1OC.CO.
What is the InChIKey of (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol?
The InChIKey is UXINWRKDTPBZLK-LNOWYYFQSA-N. The full InChI is InChI=1S/C23H40O6.CH4O/c1-8-18(25-5)15(3)22-23(29-22)17(24)12-10-9-11-14(2)21-20(27-7)13-19(26-6)16(4)28-21;1-2/h9-11,15-24H,8,12-13H2,1-7H3;2H,1H3/b10-9+,14-11+;.
What are the key properties of (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol?
(3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol has a molecular weight of 444.61 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol is sourced from PubChem (CID 145368493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).