3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione

C30H31NO6S — CID 174154781

IUPAC3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1[C@@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H31NO6S/c32-27-21-38-30(33)31(27)25-19-35-26(20-34-16-22-10-4-1-5-11-22)29(37-18-24-14-8-3-9-15-24)28(25)36-17-23-12-6-2-7-13-23/h1-15,25-26,28-29H,16-21H2/t25-,26-,28-,29+/m1/s1
InChIKeyOOCOZLMLXZXXKS-HTCHUFIESA-N
MW533.65 g/mol
LogP4.84
Rot. Bonds11

About 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione

3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 174154781) has the molecular formula C30H31NO6S and a molecular weight of 533.65 g/mol. Its IUPAC name is 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID174154781
Molecular FormulaC30H31NO6S
Molecular Weight533.65 g/mol
Exact Mass533.19
IUPAC Name3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1[C@@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H31NO6S/c32-27-21-38-30(33)31(27)25-19-35-26(20-34-16-22-10-4-1-5-11-22)29(37-18-24-14-8-3-9-15-24)28(25)36-17-23-12-6-2-7-13-23/h1-15,25-26,28-29H,16-21H2/t25-,26-,28-,29+/m1/s1
InChIKeyOOCOZLMLXZXXKS-HTCHUFIESA-N
XLogP4.84
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane
CID 10577393
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
(4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-3-carbohydrazide
CID 156818505

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione (CID 174154781) is 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1[C@@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OOCOZLMLXZXXKS-HTCHUFIESA-N. The full InChI is InChI=1S/C30H31NO6S/c32-27-21-38-30(33)31(27)25-19-35-26(20-34-16-22-10-4-1-5-11-22)29(37-18-24-14-8-3-9-15-24)28(25)36-17-23-12-6-2-7-13-23/h1-15,25-26,28-29H,16-21H2/t25-,26-,28-,29+/m1/s1.
What are the key properties of 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione?
3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 533.65 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 174154781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).