2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C41H44O8 — CID 135011101

IUPAC2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(C[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C2COC1O2
InChIInChI=1S/C41H44O8/c42-34-21-33(36-28-47-41(34)49-36)22-35-38(44-24-30-15-7-2-8-16-30)40(46-26-32-19-11-4-12-20-32)39(45-25-31-17-9-3-10-18-31)37(48-35)27-43-23-29-13-5-1-6-14-29/h1-20,33,35-41H,21-28H2/t33?,35-,36?,37?,38?,39-,40?,41?/m0/s1
InChIKeyMQWGFQLDRCDMHL-LKIFZYFBSA-N
MW664.80 g/mol
LogP6.45
Rot. Bonds15

About 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one

2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 135011101) has the molecular formula C41H44O8 and a molecular weight of 664.80 g/mol. Its IUPAC name is 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID135011101
Molecular FormulaC41H44O8
Molecular Weight664.80 g/mol
Exact Mass664.30
IUPAC Name2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(C[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C2COC1O2
InChIInChI=1S/C41H44O8/c42-34-21-33(36-28-47-41(34)49-36)22-35-38(44-24-30-15-7-2-8-16-30)40(46-26-32-19-11-4-12-20-32)39(45-25-31-17-9-3-10-18-31)37(48-35)27-43-23-29-13-5-1-6-14-29/h1-20,33,35-41H,21-28H2/t33?,35-,36?,37?,38?,39-,40?,41?/m0/s1
InChIKeyMQWGFQLDRCDMHL-LKIFZYFBSA-N
XLogP6.45
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

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Related Compounds

(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 11973331
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-amine
CID 24795389

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 135011101) is 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1CC(C[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C2COC1O2.
What is the InChIKey of 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is MQWGFQLDRCDMHL-LKIFZYFBSA-N. The full InChI is InChI=1S/C41H44O8/c42-34-21-33(36-28-47-41(34)49-36)22-35-38(44-24-30-15-7-2-8-16-30)40(46-26-32-19-11-4-12-20-32)39(45-25-31-17-9-3-10-18-31)37(48-35)27-43-23-29-13-5-1-6-14-29/h1-20,33,35-41H,21-28H2/t33?,35-,36?,37?,38?,39-,40?,41?/m0/s1.
What are the key properties of 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 664.80 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 135011101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).