(2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane

C28H29IO5 — CID 15331362

IUPAC(2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane
SMILESC=C1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1I
InChIInChI=1S/C28H29IO5/c1-20-25(33-19-23-15-9-10-16-24(23)29)26(31-17-21-11-5-3-6-12-21)27(28(30-2)34-20)32-18-22-13-7-4-8-14-22/h3-16,25-28H,1,17-19H2,2H3/t25-,26+,27-,28+/m1/s1
InChIKeyJKVXOBGYDIJPAZ-GCFVYEKYSA-N
MW572.44 g/mol
LogP5.86
Rot. Bonds10

About (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane

(2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane (PubChem CID 15331362) has the molecular formula C28H29IO5 and a molecular weight of 572.44 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane
PubChem CID15331362
Molecular FormulaC28H29IO5
Molecular Weight572.44 g/mol
Exact Mass572.11
IUPAC Name(2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane
SMILESC=C1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1I
InChIInChI=1S/C28H29IO5/c1-20-25(33-19-23-15-9-10-16-24(23)29)26(31-17-21-11-5-3-6-12-21)27(28(30-2)34-20)32-18-22-13-7-4-8-14-22/h3-16,25-28H,1,17-19H2,2H3/t25-,26+,27-,28+/m1/s1
InChIKeyJKVXOBGYDIJPAZ-GCFVYEKYSA-N
XLogP5.86
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.44
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S)-2-methoxy-4,5-bis(methoxymethoxy)-6-methylidene-3-phenylmethoxyoxane
CID 10247548
(2S,3R,4R,5R,6R)-2-methoxy-6-[[(2S,3R,4S,5S)-6-methylidene-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10581132
(3S,4S,5R,6S)-2-(difluoromethylidene)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 162538393
(2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 135050697
(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 101055256
6-methoxy-2-methylidene-3,4-bis(phenylmethoxy)oxane
CID 20751877
[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-ylidene]methyl acetate
CID 73106838
[(E)-[(3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-ylidene]methyl] acetate
CID 10839231
(3S,4S,5R,6R)-2-methylidene-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxane
CID 135050696
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane (CID 15331362) is (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane is C=C1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1I.
What is the InChIKey of (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane?
The InChIKey is JKVXOBGYDIJPAZ-GCFVYEKYSA-N. The full InChI is InChI=1S/C28H29IO5/c1-20-25(33-19-23-15-9-10-16-24(23)29)26(31-17-21-11-5-3-6-12-21)27(28(30-2)34-20)32-18-22-13-7-4-8-14-22/h3-16,25-28H,1,17-19H2,2H3/t25-,26+,27-,28+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane?
(2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane has a molecular weight of 572.44 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane is sourced from PubChem (CID 15331362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).