(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one

C35H36O6 — CID 10896942

IUPAC(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
SMILESO=C1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C35H36O6/c36-33-21-31(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)35(41-33)32(39-24-29-17-9-3-10-18-29)26-37-22-27-13-5-1-6-14-27/h1-20,31-32,34-35H,21-26H2/t31-,32-,34-,35-/m1/s1
InChIKeyGLLNHCBETHSSKS-LNLXGNHNSA-N
MW552.67 g/mol
LogP6.27
Rot. Bonds14

About (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one

(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one (PubChem CID 10896942) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
PubChem CID10896942
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
SMILESO=C1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C35H36O6/c36-33-21-31(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)35(41-33)32(39-24-29-17-9-3-10-18-29)26-37-22-27-13-5-1-6-14-27/h1-20,31-32,34-35H,21-26H2/t31-,32-,34-,35-/m1/s1
InChIKeyGLLNHCBETHSSKS-LNLXGNHNSA-N
XLogP6.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one?
The IUPAC name of (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one (CID 10896942) is (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one.
What is the SMILES notation for (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one?
The canonical SMILES for (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one is O=C1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one?
The InChIKey is GLLNHCBETHSSKS-LNLXGNHNSA-N. The full InChI is InChI=1S/C35H36O6/c36-33-21-31(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)35(41-33)32(39-24-29-17-9-3-10-18-29)26-37-22-27-13-5-1-6-14-27/h1-20,31-32,34-35H,21-26H2/t31-,32-,34-,35-/m1/s1.
What are the key properties of (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one?
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one has a molecular weight of 552.67 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one is sourced from PubChem (CID 10896942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).