(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C₂₇H₂₄O₅S — CID 101232752

About (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 101232752) has the molecular formula C₂₇H₂₄O₅S and a molecular weight of 460.55 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

• Compound Name: (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• PubChem CID: 101232752
• Molecular Formula: C₂₇H₂₄O₅S
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.13
• IUPAC Name: (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• SMILES: O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@@H]2COC(c3c4ccccc4cc4ccccc34)O[C@H]12
• InChI: InChI=1S/C27H24O5S/c28-23-24(29)27(33-18-10-2-1-3-11-18)31-21-15-30-26(32-25(21)23)22-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)22/h1-14,21,23-29H,15H2/t21-,23-,24-,25+,26?,27+/m1/s1
• InChIKey: RSRKUKYMGVQTFQ-HLQQYQTDSA-N
• XLogP: 4.65
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The IUPAC name of (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 101232752) is (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

What is the SMILES notation for (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The canonical SMILES for (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@@H]2COC(c3c4ccccc4cc4ccccc34)O[C@H]12.

What is the InChIKey of (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

The InChIKey is RSRKUKYMGVQTFQ-HLQQYQTDSA-N. The full InChI is InChI=1S/C27H24O5S/c28-23-24(29)27(33-18-10-2-1-3-11-18)31-21-15-30-26(32-25(21)23)22-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)22/h1-14,21,23-29H,15H2/t21-,23-,24-,25+,26?,27+/m1/s1.

What are the key properties of (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?

(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 460.55 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 101232752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101232752 — identifiers, structure, computed properties (public domain)

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