[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate

C34H36O11 — CID 90741032

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H36O11/c1-21(35)39-20-30-31(41-22(2)36)32(42-23(3)37)33(43-24(4)38)34(45-30)44-29-13-9-8-12-27(29)18-25-14-16-28(17-15-25)40-19-26-10-6-5-7-11-26/h5-17,30-34H,18-20H2,1-4H3/t30-,31-,32+,33-,34?/m1/s1
InChIKeyLQYBLIGFLSVJQN-BKJHVTENSA-N
MW620.65 g/mol
LogP4.32
Rot. Bonds12

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 90741032) has the molecular formula C34H36O11 and a molecular weight of 620.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID90741032
Molecular FormulaC34H36O11
Molecular Weight620.65 g/mol
Exact Mass620.23
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H36O11/c1-21(35)39-20-30-31(41-22(2)36)32(42-23(3)37)33(43-24(4)38)34(45-30)44-29-13-9-8-12-27(29)18-25-14-16-28(17-15-25)40-19-26-10-6-5-7-11-26/h5-17,30-34H,18-20H2,1-4H3/t30-,31-,32+,33-,34?/m1/s1
InChIKeyLQYBLIGFLSVJQN-BKJHVTENSA-N
XLogP4.32
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019994
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91573304
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 59711564
[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 569209
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 101278650
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
CID 10818022
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91524165
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
CID 139994829

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate (CID 90741032) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is LQYBLIGFLSVJQN-BKJHVTENSA-N. The full InChI is InChI=1S/C34H36O11/c1-21(35)39-20-30-31(41-22(2)36)32(42-23(3)37)33(43-24(4)38)34(45-30)44-29-13-9-8-12-27(29)18-25-14-16-28(17-15-25)40-19-26-10-6-5-7-11-26/h5-17,30-34H,18-20H2,1-4H3/t30-,31-,32+,33-,34?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 620.65 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90741032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).