(2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane

C22H31IO4 — CID 102229479

IUPAC(2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1C[C@@H](I)[C@@H](C)[C@@H](CCOCc2ccccc2)O1
InChIInChI=1S/C22H31IO4/c1-5-18-21(27-22(3,4)26-18)20-13-17(23)15(2)19(25-20)11-12-24-14-16-9-7-6-8-10-16/h5-10,15,17-21H,1,11-14H2,2-4H3/t15-,17-,18+,19-,20-,21+/m1/s1
InChIKeyMHRFBROISQCYSA-JRAOJMNRSA-N
MW486.39 g/mol
LogP4.90
Rot. Bonds7

About (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane

(2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane (PubChem CID 102229479) has the molecular formula C22H31IO4 and a molecular weight of 486.39 g/mol. Its IUPAC name is (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane
PubChem CID102229479
Molecular FormulaC22H31IO4
Molecular Weight486.39 g/mol
Exact Mass486.13
IUPAC Name(2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1C[C@@H](I)[C@@H](C)[C@@H](CCOCc2ccccc2)O1
InChIInChI=1S/C22H31IO4/c1-5-18-21(27-22(3,4)26-18)20-13-17(23)15(2)19(25-20)11-12-24-14-16-9-7-6-8-10-16/h5-10,15,17-21H,1,11-14H2,2-4H3/t15-,17-,18+,19-,20-,21+/m1/s1
InChIKeyMHRFBROISQCYSA-JRAOJMNRSA-N
XLogP4.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane with MolForge

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Related Compounds

(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
5-ethenyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 123802653
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(1S,2R,6R,8R,9S)-8-[(Z)-2-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]ethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10675836
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane?
The IUPAC name of (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane (CID 102229479) is (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane.
What is the SMILES notation for (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane?
The canonical SMILES for (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1C[C@@H](I)[C@@H](C)[C@@H](CCOCc2ccccc2)O1.
What is the InChIKey of (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane?
The InChIKey is MHRFBROISQCYSA-JRAOJMNRSA-N. The full InChI is InChI=1S/C22H31IO4/c1-5-18-21(27-22(3,4)26-18)20-13-17(23)15(2)19(25-20)11-12-24-14-16-9-7-6-8-10-16/h5-10,15,17-21H,1,11-14H2,2-4H3/t15-,17-,18+,19-,20-,21+/m1/s1.
What are the key properties of (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane?
(2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane has a molecular weight of 486.39 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane is sourced from PubChem (CID 102229479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).