1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one

C37H40O7 — CID 54349839

IUPAC1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one
SMILESCC(=O)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C37H40O7/c1-28(38)22-43-37-36(42-26-32-20-12-5-13-21-32)35(41-25-31-18-10-4-11-19-31)34(40-24-30-16-8-3-9-17-30)33(44-37)27-39-23-29-14-6-2-7-15-29/h2-21,33-37H,22-27H2,1H3
InChIKeyUEYJWPRLMIGVMY-UHFFFAOYSA-N
MW596.72 g/mol
LogP6.29
Rot. Bonds16

About 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one

1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one (PubChem CID 54349839) has the molecular formula C37H40O7 and a molecular weight of 596.72 g/mol. Its IUPAC name is 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one.

Molecular Properties

Compound Name1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one
PubChem CID54349839
Molecular FormulaC37H40O7
Molecular Weight596.72 g/mol
Exact Mass596.28
IUPAC Name1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one
SMILESCC(=O)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C37H40O7/c1-28(38)22-43-37-36(42-26-32-20-12-5-13-21-32)35(41-25-31-18-10-4-11-19-31)34(40-24-30-16-8-3-9-17-30)33(44-37)27-39-23-29-14-6-2-7-15-29/h2-21,33-37H,22-27H2,1H3
InChIKeyUEYJWPRLMIGVMY-UHFFFAOYSA-N
XLogP6.29
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one with MolForge

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Related Compounds

Methyl 2,3,4-tri-O-benzyl-alpha-D-glucopyranoside
CID 11190476
2,3,4,6-Tetra-O-benzylhexopyranose
CID 563647
2,3,4,6-Tetrakis-O-(phenylmethyl)-alpha-D-glucopyranose
CID 11731256
[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(prop-2-enoxycarbonyloxy)-6-(trityloxymethyl)oxan-4-yl] prop-2-enyl carbonate
CID 44533255
myo-Inositol, 1,3,5-O-methylidyne-2,4,6-tris-O-(phenylmethyl)-
CID 3402448
2,3,4,6-Tetrakis-O-(phenylmethyl)-D-galactopyranose
CID 2734154
2,3,4,6-Tetra-O-benzyl-D-glucopyranose
CID 6409834
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
2,3,4,6-Tetrakis-O-(phenylmethyl)-D-glucopyranose
CID 10940502
((2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methanol
CID 11419893
2,3,4,6-Tetra-O-benzyl-alpha-L-glucopyranose
CID 54149221
(4aS,6R,7R,8S,8aS)-2,2-dimethyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 16043278

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one?
The IUPAC name of 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one (CID 54349839) is 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one.
What is the SMILES notation for 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one?
The canonical SMILES for 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one is CC(=O)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one?
The InChIKey is UEYJWPRLMIGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O7/c1-28(38)22-43-37-36(42-26-32-20-12-5-13-21-32)35(41-25-31-18-10-4-11-19-31)34(40-24-30-16-8-3-9-17-30)33(44-37)27-39-23-29-14-6-2-7-15-29/h2-21,33-37H,22-27H2,1H3.
What are the key properties of 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one?
1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one has a molecular weight of 596.72 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-one is sourced from PubChem (CID 54349839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).