N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide

C31H32F3NO5 — CID 129015320

IUPACN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2)C(F)(F)F
InChIInChI=1S/C31H32F3NO5/c32-31(33,34)29(36)35-26-25-16-17-30(40-25,21-37-18-22-10-4-1-5-11-22)28(39-20-24-14-8-3-9-15-24)27(26)38-19-23-12-6-2-7-13-23/h1-15,25-28H,16-21H2,(H,35,36)/t25-,26+,27-,28-,30-/m1/s1
InChIKeySRFCYUHBWCJROD-QVNPJVKASA-N
MW555.59 g/mol
LogP5.35
Rot. Bonds11

About N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 129015320) has the molecular formula C31H32F3NO5 and a molecular weight of 555.59 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID129015320
Molecular FormulaC31H32F3NO5
Molecular Weight555.59 g/mol
Exact Mass555.22
IUPAC NameN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2)C(F)(F)F
InChIInChI=1S/C31H32F3NO5/c32-31(33,34)29(36)35-26-25-16-17-30(40-25,21-37-18-22-10-4-1-5-11-22)28(39-20-24-14-8-3-9-15-24)27(26)38-19-23-12-6-2-7-13-23/h1-15,25-28H,16-21H2,(H,35,36)/t25-,26+,27-,28-,30-/m1/s1
InChIKeySRFCYUHBWCJROD-QVNPJVKASA-N
XLogP5.35
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide (CID 129015320) is N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2)C(F)(F)F.
What is the InChIKey of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SRFCYUHBWCJROD-QVNPJVKASA-N. The full InChI is InChI=1S/C31H32F3NO5/c32-31(33,34)29(36)35-26-25-16-17-30(40-25,21-37-18-22-10-4-1-5-11-22)28(39-20-24-14-8-3-9-15-24)27(26)38-19-23-12-6-2-7-13-23/h1-15,25-28H,16-21H2,(H,35,36)/t25-,26+,27-,28-,30-/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 555.59 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 129015320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).