[8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

C20H25NO6S2 — CID 50990190

IUPAC[8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILESCSSc1cccc2cccc(COC(=O)[C@@H]3C[C@@H](O)[C@@H](O)C([C@H](O)CN)O3)c12
InChIInChI=1S/C20H25NO6S2/c1-28-29-16-7-3-5-11-4-2-6-12(17(11)16)10-26-20(25)15-8-13(22)18(24)19(27-15)14(23)9-21/h2-7,13-15,18-19,22-24H,8-10,21H2,1H3/t13-,14-,15+,18-,19?/m1/s1
InChIKeySAIJXSOJTCLAFJ-DPPMAADESA-N
MW439.56 g/mol
LogP1.45
Rot. Bonds7

About [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate

[8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 50990190) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name[8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
PubChem CID50990190
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Name[8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
SMILESCSSc1cccc2cccc(COC(=O)[C@@H]3C[C@@H](O)[C@@H](O)C([C@H](O)CN)O3)c12
InChIInChI=1S/C20H25NO6S2/c1-28-29-16-7-3-5-11-4-2-6-12(17(11)16)10-26-20(25)15-8-13(22)18(24)19(27-15)14(23)9-21/h2-7,13-15,18-19,22-24H,8-10,21H2,1H3/t13-,14-,15+,18-,19?/m1/s1
InChIKeySAIJXSOJTCLAFJ-DPPMAADESA-N
XLogP1.45
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate (CID 50990190) is [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is CSSc1cccc2cccc(COC(=O)[C@@H]3C[C@@H](O)[C@@H](O)C([C@H](O)CN)O3)c12.
What is the InChIKey of [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is SAIJXSOJTCLAFJ-DPPMAADESA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-28-29-16-7-3-5-11-4-2-6-12(17(11)16)10-26-20(25)15-8-13(22)18(24)19(27-15)14(23)9-21/h2-7,13-15,18-19,22-24H,8-10,21H2,1H3/t13-,14-,15+,18-,19?/m1/s1.
What are the key properties of [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate?
[8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(methyldisulfanyl)naphthalen-1-yl]methyl (2S,4R,5R)-6-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 50990190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).