(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one

C26H24O5 — CID 163586459

IUPAC(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one
SMILESO=C1O/C(=C/OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C26H24O5/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(31-26)19-28-16-20-10-4-1-5-11-20/h1-15,19,24-25H,16-18H2/b23-19+/t24-,25?/m1/s1
InChIKeyGLXKSQZYNIKWFU-NVBZNUEGSA-N
MW416.47 g/mol
LogP4.77
Rot. Bonds9

About (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one

(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one (PubChem CID 163586459) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one.

Molecular Properties

Compound Name(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one
PubChem CID163586459
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one
SMILESO=C1O/C(=C/OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C26H24O5/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(31-26)19-28-16-20-10-4-1-5-11-20/h1-15,19,24-25H,16-18H2/b23-19+/t24-,25?/m1/s1
InChIKeyGLXKSQZYNIKWFU-NVBZNUEGSA-N
XLogP4.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6Z)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethylidene)oxan-2-yl]methanamine
CID 163810203
(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one
CID 177384003
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one
CID 100980520
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 70907910
(5Z)-3-(3,5-dichlorophenyl)-5-(phenylmethoxymethylidene)oxolane-2,4-dione
CID 11703278
(3R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-one
CID 146795417
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one?
The IUPAC name of (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one (CID 163586459) is (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one.
What is the SMILES notation for (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one?
The canonical SMILES for (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one is O=C1O/C(=C/OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one?
The InChIKey is GLXKSQZYNIKWFU-NVBZNUEGSA-N. The full InChI is InChI=1S/C26H24O5/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(31-26)19-28-16-20-10-4-1-5-11-20/h1-15,19,24-25H,16-18H2/b23-19+/t24-,25?/m1/s1.
What are the key properties of (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one?
(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one has a molecular weight of 416.47 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one is sourced from PubChem (CID 163586459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).