(4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate

C28H29O6S- — CID 102191031

About (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate

(4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate (PubChem CID 102191031) has the molecular formula C28H29O6S- and a molecular weight of 493.60 g/mol. Its IUPAC name is (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate.

Molecular Properties

• Compound Name: (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate
• PubChem CID: 102191031
• Molecular Formula: C28H29O6S-
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.17
• IUPAC Name: (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate
• SMILES: COc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]([S-])O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1
• InChI: InChI=1S/C28H30O6S/c1-29-22-14-12-20(13-15-22)17-30-25-24-23(18-32-27(34-24)21-10-6-3-7-11-21)33-28(35)26(25)31-16-19-8-4-2-5-9-19/h2-15,23-28,35H,16-18H2,1H3/p-1/t23-,24-,25+,26-,27?,28-/m1/s1
• InChIKey: KJJXGTMXBXOUDV-ODBZVETESA-M
• XLogP: 4.55
• TPSA: 55.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate?

The IUPAC name of (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate (CID 102191031) is (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate.

What is the SMILES notation for (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate?

The canonical SMILES for (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate is COc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]([S-])O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1.

What is the InChIKey of (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate?

The InChIKey is KJJXGTMXBXOUDV-ODBZVETESA-M. The full InChI is InChI=1S/C28H30O6S/c1-29-22-14-12-20(13-15-22)17-30-25-24-23(18-32-27(34-24)21-10-6-3-7-11-21)33-28(35)26(25)31-16-19-8-4-2-5-9-19/h2-15,23-28,35H,16-18H2,1H3/p-1/t23-,24-,25+,26-,27?,28-/m1/s1.

What are the key properties of (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate?

(4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate has a molecular weight of 493.60 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate is sourced from PubChem (CID 102191031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).