(2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane

C21H25IO4 — CID 10917646

IUPAC(2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane
SMILESCO[C@H]1O[C@H](CI)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25IO4/c1-23-21-19(25-15-17-10-6-3-7-11-17)12-18(20(13-22)26-21)24-14-16-8-4-2-5-9-16/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21-/m0/s1
InChIKeyIELNSOZFOCNMPK-BQJUDKOJSA-N
MW468.33 g/mol
LogP4.35
Rot. Bonds8

About (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane

(2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane (PubChem CID 10917646) has the molecular formula C21H25IO4 and a molecular weight of 468.33 g/mol. Its IUPAC name is (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane
PubChem CID10917646
Molecular FormulaC21H25IO4
Molecular Weight468.33 g/mol
Exact Mass468.08
IUPAC Name(2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane
SMILESCO[C@H]1O[C@H](CI)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25IO4/c1-23-21-19(25-15-17-10-6-3-7-11-17)12-18(20(13-22)26-21)24-14-16-8-4-2-5-9-16/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21-/m0/s1
InChIKeyIELNSOZFOCNMPK-BQJUDKOJSA-N
XLogP4.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 54.35
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'}

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Related Compounds

(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2S,3R,5S,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxane
CID 14133730
(2S,3S,5S,6R)-5-fluoro-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 15000119
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
(3aR,4S,7R,7aS)-4-(iodomethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 122233267
(3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde
CID 126723502
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342
(1R)-1-[(2S,3R,5S)-3,6-dimethoxy-5-phenylmethoxyoxan-2-yl]prop-2-en-1-ol
CID 170851181
(2S,3S,4S,5R,6S)-2-(iodomethyl)-6-methoxy-4,5-bis(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 10079675
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane?
The IUPAC name of (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane (CID 10917646) is (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane?
The canonical SMILES for (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane is CO[C@H]1O[C@H](CI)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane?
The InChIKey is IELNSOZFOCNMPK-BQJUDKOJSA-N. The full InChI is InChI=1S/C21H25IO4/c1-23-21-19(25-15-17-10-6-3-7-11-17)12-18(20(13-22)26-21)24-14-16-8-4-2-5-9-16/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21-/m0/s1.
What are the key properties of (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane?
(2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane has a molecular weight of 468.33 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-2-(iodomethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxane is sourced from PubChem (CID 10917646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).