(2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C36H44O6 — CID 101459333

IUPAC(2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESC(\CCCOC1CCCCO1)=C1/C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C36H44O6/c1-4-14-29(15-5-1)25-37-28-34-36(41-27-31-18-8-3-9-19-31)33(40-26-30-16-6-2-7-17-30)24-32(42-34)20-10-12-22-38-35-21-11-13-23-39-35/h1-9,14-20,33-36H,10-13,21-28H2/b32-20-/t33-,34-,35?,36+/m1/s1
InChIKeyRRYTUCOGDVKLNZ-KSADMFKJSA-N
MW572.74 g/mol
LogP7.37
Rot. Bonds15

About (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

(2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 101459333) has the molecular formula C36H44O6 and a molecular weight of 572.74 g/mol. Its IUPAC name is (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID101459333
Molecular FormulaC36H44O6
Molecular Weight572.74 g/mol
Exact Mass572.31
IUPAC Name(2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESC(\CCCOC1CCCCO1)=C1/C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C36H44O6/c1-4-14-29(15-5-1)25-37-28-34-36(41-27-31-18-8-3-9-19-31)33(40-26-30-16-6-2-7-17-30)24-32(42-34)20-10-12-22-38-35-21-11-13-23-39-35/h1-9,14-20,33-36H,10-13,21-28H2/b32-20-/t33-,34-,35?,36+/m1/s1
InChIKeyRRYTUCOGDVKLNZ-KSADMFKJSA-N
XLogP7.37
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,6Z)-6-octadecylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 101055694
(2R,3R,4S,5R,6S)-3-[3-(oxan-2-yloxy)propoxy]-2-[3-(oxan-2-yloxy)propoxymethyl]-4,5,6-tris(phenylmethoxy)oxane
CID 102011102
(2R,3R,4S,5R,6R)-3-[3-(oxan-2-yloxy)propoxy]-2-[3-(oxan-2-yloxy)propoxymethyl]-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 10908591
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
(2R,3S,5S)-5-(oxan-2-yloxy)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane
CID 10835500
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
(2R,3R,4S,4aR,10E)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxocine
CID 100979308
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 101459333) is (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is C(\CCCOC1CCCCO1)=C1/C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is RRYTUCOGDVKLNZ-KSADMFKJSA-N. The full InChI is InChI=1S/C36H44O6/c1-4-14-29(15-5-1)25-37-28-34-36(41-27-31-18-8-3-9-19-31)33(40-26-30-16-6-2-7-17-30)24-32(42-34)20-10-12-22-38-35-21-11-13-23-39-35/h1-9,14-20,33-36H,10-13,21-28H2/b32-20-/t33-,34-,35?,36+/m1/s1.
What are the key properties of (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
(2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 572.74 g/mol, XLogP of 7.37, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6Z)-6-[4-(oxan-2-yloxy)butylidene]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 101459333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).