(6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C32H46O5S — CID 130360680

About (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 130360680) has the molecular formula C32H46O5S and a molecular weight of 542.78 g/mol. Its IUPAC name is (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 130360680
• Molecular Formula: C32H46O5S
• Molecular Weight: 542.78 g/mol
• Exact Mass: 542.31
• IUPAC Name: (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CCCCOC1C(OCCCC)[C@H](Sc2cc(C(C)(C)C)ccc2C)OC2COC(c3ccccc3)O[C@H]21
• InChI: InChI=1S/C32H46O5S/c1-7-9-18-33-28-27-25(21-35-30(37-27)23-14-12-11-13-15-23)36-31(29(28)34-19-10-8-2)38-26-20-24(32(4,5)6)17-16-22(26)3/h11-17,20,25,27-31H,7-10,18-19,21H2,1-6H3/t25?,27-,28?,29?,30?,31+/m1/s1
• InChIKey: LOHFLVJLIUASCW-WYRGLLQMSA-N
• XLogP: 7.59
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.78
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 130360680) is (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCOC1C(OCCCC)[C@H](Sc2cc(C(C)(C)C)ccc2C)OC2COC(c3ccccc3)O[C@H]21.

What is the InChIKey of (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is LOHFLVJLIUASCW-WYRGLLQMSA-N. The full InChI is InChI=1S/C32H46O5S/c1-7-9-18-33-28-27-25(21-35-30(37-27)23-14-12-11-13-15-23)36-31(29(28)34-19-10-8-2)38-26-20-24(32(4,5)6)17-16-22(26)3/h11-17,20,25,27-31H,7-10,18-19,21H2,1-6H3/t25?,27-,28?,29?,30?,31+/m1/s1.

What are the key properties of (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 542.78 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8aR)-7,8-dibutoxy-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 130360680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).