[4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate

C38H46O9 — CID 123792269

IUPAC[4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(CC2OC(COC(C)=O)CC(OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)CO1
InChIInChI=1S/C38H46O9/c1-27(39)41-24-33-18-32(37(26-43-33)45-22-30-14-8-4-9-15-30)19-36-38(46-23-31-16-10-5-11-17-31)35(20-34(47-36)25-42-28(2)40)44-21-29-12-6-3-7-13-29/h3-17,32-38H,18-26H2,1-2H3
InChIKeyCDVRKZOJNHWJPK-UHFFFAOYSA-N
MW646.78 g/mol
LogP5.82
Rot. Bonds15

About [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate

[4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 123792269) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID123792269
Molecular FormulaC38H46O9
Molecular Weight646.78 g/mol
Exact Mass646.31
IUPAC Name[4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(CC2OC(COC(C)=O)CC(OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)CO1
InChIInChI=1S/C38H46O9/c1-27(39)41-24-33-18-32(37(26-43-33)45-22-30-14-8-4-9-15-30)19-36-38(46-23-31-16-10-5-11-17-31)35(20-34(47-36)25-42-28(2)40)44-21-29-12-6-3-7-13-29/h3-17,32-38H,18-26H2,1-2H3
InChIKeyCDVRKZOJNHWJPK-UHFFFAOYSA-N
XLogP5.82
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate (CID 123792269) is [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OCC1CC(CC2OC(COC(C)=O)CC(OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)CO1.
What is the InChIKey of [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is CDVRKZOJNHWJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O9/c1-27(39)41-24-33-18-32(37(26-43-33)45-22-30-14-8-4-9-15-30)19-36-38(46-23-31-16-10-5-11-17-31)35(20-34(47-36)25-42-28(2)40)44-21-29-12-6-3-7-13-29/h3-17,32-38H,18-26H2,1-2H3.
What are the key properties of [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate?
[4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 646.78 g/mol, XLogP of 5.82, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(acetyloxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-5-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 123792269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).