(2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one

C21H19IO5 — CID 91488552

IUPAC(2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1OC2=C(O[C@H](CI)[C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H19IO5/c22-11-16-17(24-12-14-7-3-1-4-8-14)18-19(26-16)20(21(23)27-18)25-13-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13H2/t16-,17+,20-/m1/s1
InChIKeyXUIPBUPMEZYTEB-FUHIMQAGSA-N
MW478.28 g/mol
LogP3.76
Rot. Bonds7

About (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one

(2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one (PubChem CID 91488552) has the molecular formula C21H19IO5 and a molecular weight of 478.28 g/mol. Its IUPAC name is (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one
PubChem CID91488552
Molecular FormulaC21H19IO5
Molecular Weight478.28 g/mol
Exact Mass478.03
IUPAC Name(2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1OC2=C(O[C@H](CI)[C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H19IO5/c22-11-16-17(24-12-14-7-3-1-4-8-14)18-19(26-16)20(21(23)27-18)25-13-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13H2/t16-,17+,20-/m1/s1
InChIKeyXUIPBUPMEZYTEB-FUHIMQAGSA-N
XLogP3.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(3R,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one
CID 11097002
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one
CID 163586459
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(3R,4R,5R)-5-(iodomethyl)-4-phenylmethoxyoxolan-3-ol
CID 10592798
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
(4S,5S)-5-(iodomethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 101424110
5-phenylmethoxyoxolan-2-one
CID 67674906

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one (CID 91488552) is (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one is O=C1OC2=C(O[C@H](CI)[C@@H]2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is XUIPBUPMEZYTEB-FUHIMQAGSA-N. The full InChI is InChI=1S/C21H19IO5/c22-11-16-17(24-12-14-7-3-1-4-8-14)18-19(26-16)20(21(23)27-18)25-13-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13H2/t16-,17+,20-/m1/s1.
What are the key properties of (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one?
(2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 478.28 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 91488552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).