[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate

C34H42O6 — CID 101138475

IUPAC[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
SMILESCCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H42O6/c1-2-3-4-5-6-16-23-36-34-32(38-25-28-19-12-8-13-20-28)31(37-24-27-17-10-7-11-18-27)30(40-34)26-39-33(35)29-21-14-9-15-22-29/h7-15,17-22,30-32,34H,2-6,16,23-26H2,1H3/t30-,31-,32+,34-/m1/s1
InChIKeyKUDQENXAZFHJAJ-ZNGFCOMISA-N
MW546.70 g/mol
LogP7.12
Rot. Bonds17

About [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate (PubChem CID 101138475) has the molecular formula C34H42O6 and a molecular weight of 546.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
PubChem CID101138475
Molecular FormulaC34H42O6
Molecular Weight546.70 g/mol
Exact Mass546.30
IUPAC Name[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
SMILESCCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H42O6/c1-2-3-4-5-6-16-23-36-34-32(38-25-28-19-12-8-13-20-28)31(37-24-27-17-10-7-11-18-27)30(40-34)26-39-33(35)29-21-14-9-15-22-29/h7-15,17-22,30-32,34H,2-6,16,23-26H2,1H3/t30-,31-,32+,34-/m1/s1
InChIKeyKUDQENXAZFHJAJ-ZNGFCOMISA-N
XLogP7.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.12
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,3R,4S,5R,6R)-6-pent-4-enoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101205999
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(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
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate (CID 101138475) is [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate is CCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate?
The InChIKey is KUDQENXAZFHJAJ-ZNGFCOMISA-N. The full InChI is InChI=1S/C34H42O6/c1-2-3-4-5-6-16-23-36-34-32(38-25-28-19-12-8-13-20-28)31(37-24-27-17-10-7-11-18-27)30(40-34)26-39-33(35)29-21-14-9-15-22-29/h7-15,17-22,30-32,34H,2-6,16,23-26H2,1H3/t30-,31-,32+,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate has a molecular weight of 546.70 g/mol, XLogP of 7.12, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 101138475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).