[(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid

C30H34O14S4 — CID 3057156

IUPAC[(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid
SMILESO=C(S)O[C@H]1[C@@H](OCSSCO[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2OC(=O)S)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C30H34O14S4/c31-19-21-17(11-35-25(41-21)15-7-3-1-4-8-15)39-27(23(19)43-29(33)45)37-13-47-48-14-38-28-24(44-30(34)46)20(32)22-18(40-28)12-36-26(42-22)16-9-5-2-6-10-16/h1-10,17-28,31-32H,11-14H2,(H,33,45)(H,34,46)/t17-,18-,19+,20+,21-,22-,23-,24-,25?,26?,27+,28+/m1/s1
InChIKeyNGZZMADWRGDHKN-KDKGQNDPSA-N
MW746.86 g/mol
LogP3.59
Rot. Bonds11

About [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid

[(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid (PubChem CID 3057156) has the molecular formula C30H34O14S4 and a molecular weight of 746.86 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid
PubChem CID3057156
Molecular FormulaC30H34O14S4
Molecular Weight746.86 g/mol
Exact Mass746.08
IUPAC Name[(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid
SMILESO=C(S)O[C@H]1[C@@H](OCSSCO[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2OC(=O)S)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C30H34O14S4/c31-19-21-17(11-35-25(41-21)15-7-3-1-4-8-15)39-27(23(19)43-29(33)45)37-13-47-48-14-38-28-24(44-30(34)46)20(32)22-18(40-28)12-36-26(42-22)16-9-5-2-6-10-16/h1-10,17-28,31-32H,11-14H2,(H,33,45)(H,34,46)/t17-,18-,19+,20+,21-,22-,23-,24-,25?,26?,27+,28+/m1/s1
InChIKeyNGZZMADWRGDHKN-KDKGQNDPSA-N
XLogP3.59
TPSA166.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid?
The IUPAC name of [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid (CID 3057156) is [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid.
What is the SMILES notation for [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid?
The canonical SMILES for [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid is O=C(S)O[C@H]1[C@@H](OCSSCO[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2OC(=O)S)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid?
The InChIKey is NGZZMADWRGDHKN-KDKGQNDPSA-N. The full InChI is InChI=1S/C30H34O14S4/c31-19-21-17(11-35-25(41-21)15-7-3-1-4-8-15)39-27(23(19)43-29(33)45)37-13-47-48-14-38-28-24(44-30(34)46)20(32)22-18(40-28)12-36-26(42-22)16-9-5-2-6-10-16/h1-10,17-28,31-32H,11-14H2,(H,33,45)(H,34,46)/t17-,18-,19+,20+,21-,22-,23-,24-,25?,26?,27+,28+/m1/s1.
What are the key properties of [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid?
[(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid has a molecular weight of 746.86 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8S,8aS)-6-[[[(4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-sulfanylcarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyldisulfanyl]methoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethanethioic S-acid is sourced from PubChem (CID 3057156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).