(2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde

C26H35IO8 — CID 24873752

IUPAC(2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde
SMILESCOCO[C@@H]([C@@H]1C(=O)O[C@]2([C@@H](C=O)OCc3ccc(OC)cc3)[C@H]1CC2(C)C)[C@H](/C=C(\C)I)OC
InChIInChI=1S/C26H35IO8/c1-16(27)11-20(32-6)23(34-15-30-4)22-19-12-25(2,3)26(19,35-24(22)29)21(13-28)33-14-17-7-9-18(31-5)10-8-17/h7-11,13,19-23H,12,14-15H2,1-6H3/b16-11+/t19-,20-,21+,22+,23+,26-/m0/s1
InChIKeyJUMFEZMTSZZEGK-OTUSYRKRSA-N
MW602.46 g/mol
LogP4.08
Rot. Bonds13

About (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde

(2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde (PubChem CID 24873752) has the molecular formula C26H35IO8 and a molecular weight of 602.46 g/mol. Its IUPAC name is (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde
PubChem CID24873752
Molecular FormulaC26H35IO8
Molecular Weight602.46 g/mol
Exact Mass602.14
IUPAC Name(2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde
SMILESCOCO[C@@H]([C@@H]1C(=O)O[C@]2([C@@H](C=O)OCc3ccc(OC)cc3)[C@H]1CC2(C)C)[C@H](/C=C(\C)I)OC
InChIInChI=1S/C26H35IO8/c1-16(27)11-20(32-6)23(34-15-30-4)22-19-12-25(2,3)26(19,35-24(22)29)21(13-28)33-14-17-7-9-18(31-5)10-8-17/h7-11,13,19-23H,12,14-15H2,1-6H3/b16-11+/t19-,20-,21+,22+,23+,26-/m0/s1
InChIKeyJUMFEZMTSZZEGK-OTUSYRKRSA-N
XLogP4.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde with MolForge

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Related Compounds

(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(2R,3R,5S,7R,8R)-3,7-dimethoxy-2,8-bis(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]dec-9-enal
CID 11751763
[(3S,3aS,4S,5R,7aR)-4-acetyloxy-3-[(1R)-2-(1,3-dioxolan-2-yl)-1-iodoethyl]-7a-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-5-yl] acetate
CID 11354135
2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10835997
(3R)-3-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propanal
CID 11088567
(1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 10555184
(1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undec-6-en-3-one
CID 10744400
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(2R)-2-cyclohexyl-2-[(4-methoxyphenyl)methoxy]acetaldehyde
CID 11230796
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
(4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane
CID 101424551
1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone
CID 10579301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde?
The IUPAC name of (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde (CID 24873752) is (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde.
What is the SMILES notation for (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde?
The canonical SMILES for (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde is COCO[C@@H]([C@@H]1C(=O)O[C@]2([C@@H](C=O)OCc3ccc(OC)cc3)[C@H]1CC2(C)C)[C@H](/C=C(\C)I)OC.
What is the InChIKey of (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde?
The InChIKey is JUMFEZMTSZZEGK-OTUSYRKRSA-N. The full InChI is InChI=1S/C26H35IO8/c1-16(27)11-20(32-6)23(34-15-30-4)22-19-12-25(2,3)26(19,35-24(22)29)21(13-28)33-14-17-7-9-18(31-5)10-8-17/h7-11,13,19-23H,12,14-15H2,1-6H3/b16-11+/t19-,20-,21+,22+,23+,26-/m0/s1.
What are the key properties of (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde?
(2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde has a molecular weight of 602.46 g/mol, XLogP of 4.08, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde is sourced from PubChem (CID 24873752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).