(4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one

C44H51NO8 — CID 10532925

IUPAC(4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)CCC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C44H51NO8/c1-32(2)37-30-52-44(47)45(37)40(46)25-15-24-38-41(49-27-34-18-9-4-10-19-34)43(51-29-36-22-13-6-14-23-36)42(50-28-35-20-11-5-12-21-35)39(53-38)31-48-26-33-16-7-3-8-17-33/h3-14,16-23,32,37-39,41-43H,15,24-31H2,1-2H3/t37-,38+,39-,41+,42+,43-/m1/s1
InChIKeyITDKYYKOQAGQHR-YBXUTVEDSA-N
MW721.89 g/mol
LogP7.90
Rot. Bonds18

About (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one (PubChem CID 10532925) has the molecular formula C44H51NO8 and a molecular weight of 721.89 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
PubChem CID10532925
Molecular FormulaC44H51NO8
Molecular Weight721.89 g/mol
Exact Mass721.36
IUPAC Name(4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)CCC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C44H51NO8/c1-32(2)37-30-52-44(47)45(37)40(46)25-15-24-38-41(49-27-34-18-9-4-10-19-34)43(51-29-36-22-13-6-14-23-36)42(50-28-35-20-11-5-12-21-35)39(53-38)31-48-26-33-16-7-3-8-17-33/h3-14,16-23,32,37-39,41-43H,15,24-31H2,1-2H3/t37-,38+,39-,41+,42+,43-/m1/s1
InChIKeyITDKYYKOQAGQHR-YBXUTVEDSA-N
XLogP7.90
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one (CID 10532925) is (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)CCC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is ITDKYYKOQAGQHR-YBXUTVEDSA-N. The full InChI is InChI=1S/C44H51NO8/c1-32(2)37-30-52-44(47)45(37)40(46)25-15-24-38-41(49-27-34-18-9-4-10-19-34)43(51-29-36-22-13-6-14-23-36)42(50-28-35-20-11-5-12-21-35)39(53-38)31-48-26-33-16-7-3-8-17-33/h3-14,16-23,32,37-39,41-43H,15,24-31H2,1-2H3/t37-,38+,39-,41+,42+,43-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 721.89 g/mol, XLogP of 7.90, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10532925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).