[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone

C28H37NO8S — CID 6667190

IUPAC[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
SMILESO=C(C1=C[C@@H](c2ccsc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C28H37NO8S/c30-19-22-1-3-23(4-2-22)20-36-27-18-25(24-5-16-38-21-24)17-26(37-27)28(31)29-6-8-32-10-12-34-14-15-35-13-11-33-9-7-29/h1-5,16-17,21,25,27,30H,6-15,18-20H2/t25-,27+/m1/s1
InChIKeyRNJLMXXXTLDYBN-VPUSJEBWSA-N
MW547.67 g/mol
LogP3.08
Rot. Bonds6

About [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone

[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone (PubChem CID 6667190) has the molecular formula C28H37NO8S and a molecular weight of 547.67 g/mol. Its IUPAC name is [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
PubChem CID6667190
Molecular FormulaC28H37NO8S
Molecular Weight547.67 g/mol
Exact Mass547.22
IUPAC Name[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
SMILESO=C(C1=C[C@@H](c2ccsc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCCOCCOCCOCC1
InChIInChI=1S/C28H37NO8S/c30-19-22-1-3-23(4-2-22)20-36-27-18-25(24-5-16-38-21-24)17-26(37-27)28(31)29-6-8-32-10-12-34-14-15-35-13-11-33-9-7-29/h1-5,16-17,21,25,27,30H,6-15,18-20H2/t25-,27+/m1/s1
InChIKeyRNJLMXXXTLDYBN-VPUSJEBWSA-N
XLogP3.08
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone?
The IUPAC name of [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone (CID 6667190) is [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone.
What is the SMILES notation for [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone?
The canonical SMILES for [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone is O=C(C1=C[C@@H](c2ccsc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCCOCCOCCOCC1.
What is the InChIKey of [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone?
The InChIKey is RNJLMXXXTLDYBN-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H37NO8S/c30-19-22-1-3-23(4-2-22)20-36-27-18-25(24-5-16-38-21-24)17-26(37-27)28(31)29-6-8-32-10-12-34-14-15-35-13-11-33-9-7-29/h1-5,16-17,21,25,27,30H,6-15,18-20H2/t25-,27+/m1/s1.
What are the key properties of [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone?
[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone has a molecular weight of 547.67 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone is sourced from PubChem (CID 6667190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).