(4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane

C18H23IO4 — CID 10836372

IUPAC(4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C\I)COC(C)(C)O1
InChIInChI=1S/C18H23IO4/c1-5-16(18(10-11-19)13-22-17(2,3)23-18)21-12-14-6-8-15(20-4)9-7-14/h5-11,16H,1,12-13H2,2-4H3/b11-10-/t16-,18+/m1/s1
InChIKeyQBTXQAPHNNGNGP-PJDFAFLYSA-N
MW430.28 g/mol
LogP4.24
Rot. Bonds7

About (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10836372) has the molecular formula C18H23IO4 and a molecular weight of 430.28 g/mol. Its IUPAC name is (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10836372
Molecular FormulaC18H23IO4
Molecular Weight430.28 g/mol
Exact Mass430.06
IUPAC Name(4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C\I)COC(C)(C)O1
InChIInChI=1S/C18H23IO4/c1-5-16(18(10-11-19)13-22-17(2,3)23-18)21-12-14-6-8-15(20-4)9-7-14/h5-11,16H,1,12-13H2,2-4H3/b11-10-/t16-,18+/m1/s1
InChIKeyQBTXQAPHNNGNGP-PJDFAFLYSA-N
XLogP4.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(1S,2S,4S,5R,6S,8R,9S)-1,8-dihydroxy-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6,12,12-trimethyl-3-oxatricyclo[7.2.1.02,4]dodecan-7-one
CID 11800355
1-[[(Z)-3-iodoprop-2-enoxy]methyl]-4-methoxybenzene
CID 57408009
1-[[(3S)-4,4-dimethylpent-1-en-3-yl]oxymethyl]-4-methoxybenzene
CID 173117366
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
(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
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(3S,4R,5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-triethylsilyloxyhept-1-en-3-ol
CID 10672851

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane (CID 10836372) is (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane is C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C\I)COC(C)(C)O1.
What is the InChIKey of (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is QBTXQAPHNNGNGP-PJDFAFLYSA-N. The full InChI is InChI=1S/C18H23IO4/c1-5-16(18(10-11-19)13-22-17(2,3)23-18)21-12-14-6-8-15(20-4)9-7-14/h5-11,16H,1,12-13H2,2-4H3/b11-10-/t16-,18+/m1/s1.
What are the key properties of (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 430.28 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10836372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).