(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane

C22H33IO4 — CID 59482105

IUPAC(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCOc1ccc(CO[C@H](C)C/C=C\C(C)[C@H]2OC(C)(C)O[C@@H]2CCI)cc1
InChIInChI=1S/C22H33IO4/c1-16(21-20(13-14-23)26-22(3,4)27-21)7-6-8-17(2)25-15-18-9-11-19(24-5)12-10-18/h6-7,9-12,16-17,20-21H,8,13-15H2,1-5H3/b7-6-/t16?,17-,20-,21-/m1/s1
InChIKeyDNNAFKJVOGYVOX-RKXOTBPGSA-N
MW488.41 g/mol
LogP5.53
Rot. Bonds10

About (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane

(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 59482105) has the molecular formula C22H33IO4 and a molecular weight of 488.41 g/mol. Its IUPAC name is (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID59482105
Molecular FormulaC22H33IO4
Molecular Weight488.41 g/mol
Exact Mass488.14
IUPAC Name(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCOc1ccc(CO[C@H](C)C/C=C\C(C)[C@H]2OC(C)(C)O[C@@H]2CCI)cc1
InChIInChI=1S/C22H33IO4/c1-16(21-20(13-14-23)26-22(3,4)27-21)7-6-8-17(2)25-15-18-9-11-19(24-5)12-10-18/h6-7,9-12,16-17,20-21H,8,13-15H2,1-5H3/b7-6-/t16?,17-,20-,21-/m1/s1
InChIKeyDNNAFKJVOGYVOX-RKXOTBPGSA-N
XLogP5.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Piprotal
CID 21350
1-(Diethoxymethyl)-4-methoxybenzene
CID 75468
Verimol H
CID 85266197
Verimol C
CID 85187741
Anisaldehyde propyleneglycol acetal
CID 98081
m-Dioxane, 4-(p-methoxyphenyl)-5-methyl-
CID 21890
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(3-methylbutoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 16252295
8-[1-(4-Methoxyphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 44299790
1-(Butoxymethyl)-4-methoxybenzene
CID 220121
[(1S)-1-(4-methoxycarbonyloxyphenyl)prop-2-enyl] methyl carbonate
CID 46884689
[(1S)-1-(4-ethoxycarbonyloxyphenyl)prop-2-enyl] ethyl carbonate
CID 46884690
[(1S)-1-(4-propoxycarbonyloxyphenyl)prop-2-enyl] propyl carbonate
CID 46884691

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 59482105) is (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane is COc1ccc(CO[C@H](C)C/C=C\C(C)[C@H]2OC(C)(C)O[C@@H]2CCI)cc1.
What is the InChIKey of (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is DNNAFKJVOGYVOX-RKXOTBPGSA-N. The full InChI is InChI=1S/C22H33IO4/c1-16(21-20(13-14-23)26-22(3,4)27-21)7-6-8-17(2)25-15-18-9-11-19(24-5)12-10-18/h6-7,9-12,16-17,20-21H,8,13-15H2,1-5H3/b7-6-/t16?,17-,20-,21-/m1/s1.
What are the key properties of (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 488.41 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 59482105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).