2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C30H31NO6S — CID 11763197

IUPAC2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H31NO6S/c1-2-38-30-25(31-28(33)22-15-9-10-16-23(22)29(31)34)27(36-18-21-13-7-4-8-14-21)26(32)24(37-30)19-35-17-20-11-5-3-6-12-20/h3-16,24-27,30,32H,2,17-19H2,1H3/t24-,25-,26-,27-,30+/m1/s1
InChIKeyZJRWIBCTRDXSCL-YFQBHRANSA-N
MW533.65 g/mol
LogP4.29
Rot. Bonds10

About 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 11763197) has the molecular formula C30H31NO6S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID11763197
Molecular FormulaC30H31NO6S
Molecular Weight533.65 g/mol
Exact Mass533.19
IUPAC Name2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H31NO6S/c1-2-38-30-25(31-28(33)22-15-9-10-16-23(22)29(31)34)27(36-18-21-13-7-4-8-14-21)26(32)24(37-30)19-35-17-20-11-5-3-6-12-20/h3-16,24-27,30,32H,2,17-19H2,1H3/t24-,25-,26-,27-,30+/m1/s1
InChIKeyZJRWIBCTRDXSCL-YFQBHRANSA-N
XLogP4.29
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 11763197) is 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is ZJRWIBCTRDXSCL-YFQBHRANSA-N. The full InChI is InChI=1S/C30H31NO6S/c1-2-38-30-25(31-28(33)22-15-9-10-16-23(22)29(31)34)27(36-18-21-13-7-4-8-14-21)26(32)24(37-30)19-35-17-20-11-5-3-6-12-20/h3-16,24-27,30,32H,2,17-19H2,1H3/t24-,25-,26-,27-,30+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 533.65 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 11763197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).