(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol

C18H25IO3 — CID 102467318

IUPAC(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
SMILESCOc1ccc(COC/C=C(\C)CC[C@H](O)/C(C)=C\I)cc1
InChIInChI=1S/C18H25IO3/c1-14(4-9-18(20)15(2)12-19)10-11-22-13-16-5-7-17(21-3)8-6-16/h5-8,10,12,18,20H,4,9,11,13H2,1-3H3/b14-10+,15-12-/t18-/m0/s1
InChIKeyBYNMPYFYZJIMHQ-WKUUJGQXSA-N
MW416.30 g/mol
LogP4.64
Rot. Bonds9

About (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol

(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol (PubChem CID 102467318) has the molecular formula C18H25IO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol.

Molecular Properties

Compound Name(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
PubChem CID102467318
Molecular FormulaC18H25IO3
Molecular Weight416.30 g/mol
Exact Mass416.08
IUPAC Name(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
SMILESCOc1ccc(COC/C=C(\C)CC[C@H](O)/C(C)=C\I)cc1
InChIInChI=1S/C18H25IO3/c1-14(4-9-18(20)15(2)12-19)10-11-22-13-16-5-7-17(21-3)8-6-16/h5-8,10,12,18,20H,4,9,11,13H2,1-3H3/b14-10+,15-12-/t18-/m0/s1
InChIKeyBYNMPYFYZJIMHQ-WKUUJGQXSA-N
XLogP4.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol with MolForge

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Related Compounds

2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140
1-[[(Z)-3-iodoprop-2-enoxy]methyl]-4-methoxybenzene
CID 57408009
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate
CID 132580515
(6E)-6-methyl-8-phenylmethoxy-2-(phenylmethoxymethyl)octa-1,6-dien-3-ol
CID 14609864
(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol
CID 10860702
(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
CID 56651391
2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
CID 71340836
(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
CID 69233656
(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
CID 145494424
(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
CID 58932908

Frequently Asked Questions

What is the IUPAC name of (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol?
The IUPAC name of (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol (CID 102467318) is (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol.
What is the SMILES notation for (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol?
The canonical SMILES for (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol is COc1ccc(COC/C=C(\C)CC[C@H](O)/C(C)=C\I)cc1.
What is the InChIKey of (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol?
The InChIKey is BYNMPYFYZJIMHQ-WKUUJGQXSA-N. The full InChI is InChI=1S/C18H25IO3/c1-14(4-9-18(20)15(2)12-19)10-11-22-13-16-5-7-17(21-3)8-6-16/h5-8,10,12,18,20H,4,9,11,13H2,1-3H3/b14-10+,15-12-/t18-/m0/s1.
What are the key properties of (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol?
(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol has a molecular weight of 416.30 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol is sourced from PubChem (CID 102467318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).