3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one

C43H50O6 — CID 135010984

IUPAC3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one
SMILESCC1(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O[C@@]1(C)CC1CCCC(=O)C1
InChIInChI=1S/C43H50O6/c1-42(27-37-24-15-25-38(44)26-37)43(2,48-31-36-22-13-6-14-23-36)41(47-30-35-20-11-5-12-21-35)40(46-29-34-18-9-4-10-19-34)39(49-42)32-45-28-33-16-7-3-8-17-33/h3-14,16-23,37,39-41H,15,24-32H2,1-2H3/t37?,39?,40?,41?,42-,43?/m0/s1
InChIKeyVRKZQUYYOPQMRK-LFUMZTKXSA-N
MW662.87 g/mol
LogP8.66
Rot. Bonds15

About 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one

3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one (PubChem CID 135010984) has the molecular formula C43H50O6 and a molecular weight of 662.87 g/mol. Its IUPAC name is 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one
PubChem CID135010984
Molecular FormulaC43H50O6
Molecular Weight662.87 g/mol
Exact Mass662.36
IUPAC Name3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one
SMILESCC1(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O[C@@]1(C)CC1CCCC(=O)C1
InChIInChI=1S/C43H50O6/c1-42(27-37-24-15-25-38(44)26-37)43(2,48-31-36-22-13-6-14-23-36)41(47-30-35-20-11-5-12-21-35)40(46-29-34-18-9-4-10-19-34)39(49-42)32-45-28-33-16-7-3-8-17-33/h3-14,16-23,37,39-41H,15,24-32H2,1-2H3/t37?,39?,40?,41?,42-,43?/m0/s1
InChIKeyVRKZQUYYOPQMRK-LFUMZTKXSA-N
XLogP8.66
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one?
The IUPAC name of 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one (CID 135010984) is 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one?
The canonical SMILES for 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one is CC1(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O[C@@]1(C)CC1CCCC(=O)C1.
What is the InChIKey of 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one?
The InChIKey is VRKZQUYYOPQMRK-LFUMZTKXSA-N. The full InChI is InChI=1S/C43H50O6/c1-42(27-37-24-15-25-38(44)26-37)43(2,48-31-36-22-13-6-14-23-36)41(47-30-35-20-11-5-12-21-35)40(46-29-34-18-9-4-10-19-34)39(49-42)32-45-28-33-16-7-3-8-17-33/h3-14,16-23,37,39-41H,15,24-32H2,1-2H3/t37?,39?,40?,41?,42-,43?/m0/s1.
What are the key properties of 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one?
3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one has a molecular weight of 662.87 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,5S)-2,3-dimethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 135010984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).