[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate

C29H38F2O6 — CID 122661569

IUPAC[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate
SMILESCCCCOC[C@H]1O[C@@H](c2cc(COC(C)=O)c(F)cc2F)C(OCCCC)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H38F2O6/c1-4-6-13-33-19-26-28(36-17-21-11-9-8-10-12-21)29(34-14-7-5-2)27(37-26)23-15-22(18-35-20(3)32)24(30)16-25(23)31/h8-12,15-16,26-29H,4-7,13-14,17-19H2,1-3H3/t26-,27+,28-,29?/m1/s1
InChIKeyCLYLHZJLOKEAHL-WZKCMNIOSA-N
MW520.61 g/mol
LogP6.06
Rot. Bonds15

About [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate

[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate (PubChem CID 122661569) has the molecular formula C29H38F2O6 and a molecular weight of 520.61 g/mol. Its IUPAC name is [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate.

Molecular Properties

Compound Name[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate
PubChem CID122661569
Molecular FormulaC29H38F2O6
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate
SMILESCCCCOC[C@H]1O[C@@H](c2cc(COC(C)=O)c(F)cc2F)C(OCCCC)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H38F2O6/c1-4-6-13-33-19-26-28(36-17-21-11-9-8-10-12-21)29(34-14-7-5-2)27(37-26)23-15-22(18-35-20(3)32)24(30)16-25(23)31/h8-12,15-16,26-29H,4-7,13-14,17-19H2,1-3H3/t26-,27+,28-,29?/m1/s1
InChIKeyCLYLHZJLOKEAHL-WZKCMNIOSA-N
XLogP6.06
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.06
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

(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
(3S,4R,5R,6R)-2-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 53330621
[(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
CID 167554070
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
2-[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-2-yl]acetic acid
CID 67287387
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904

Frequently Asked Questions

What is the IUPAC name of [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate?
The IUPAC name of [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate (CID 122661569) is [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate.
What is the SMILES notation for [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate?
The canonical SMILES for [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate is CCCCOC[C@H]1O[C@@H](c2cc(COC(C)=O)c(F)cc2F)C(OCCCC)[C@@H]1OCc1ccccc1.
What is the InChIKey of [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate?
The InChIKey is CLYLHZJLOKEAHL-WZKCMNIOSA-N. The full InChI is InChI=1S/C29H38F2O6/c1-4-6-13-33-19-26-28(36-17-21-11-9-8-10-12-21)29(34-14-7-5-2)27(37-26)23-15-22(18-35-20(3)32)24(30)16-25(23)31/h8-12,15-16,26-29H,4-7,13-14,17-19H2,1-3H3/t26-,27+,28-,29?/m1/s1.
What are the key properties of [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate?
[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate has a molecular weight of 520.61 g/mol, XLogP of 6.06, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate is sourced from PubChem (CID 122661569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).