[(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C38H40O6S — CID 118981769

About [(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 118981769) has the molecular formula C38H40O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 118981769
• Molecular Formula: C38H40O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.25
• IUPAC Name: [(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C38H40O6S/c1-25-20-21-29(38(2,3)4)22-31(25)45-37-34(43-35(39)27-16-10-6-11-17-27)33(40-23-26-14-8-5-9-15-26)32-30(42-37)24-41-36(44-32)28-18-12-7-13-19-28/h5-22,30,32-34,36-37H,23-24H2,1-4H3/t30-,32-,33+,34-,36?,37+/m1/s1
• InChIKey: KBMMVUHNKCZDAM-QXJFOHFISA-N
• XLogP: 8.03
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 118981769) is [(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

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

The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is KBMMVUHNKCZDAM-QXJFOHFISA-N. The full InChI is InChI=1S/C38H40O6S/c1-25-20-21-29(38(2,3)4)22-31(25)45-37-34(43-35(39)27-16-10-6-11-17-27)33(40-23-26-14-8-5-9-15-26)32-30(42-37)24-41-36(44-32)28-18-12-7-13-19-28/h5-22,30,32-34,36-37H,23-24H2,1-4H3/t30-,32-,33+,34-,36?,37+/m1/s1.

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

[(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 624.80 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 118981769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).