(4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]

C32H38O6S — CID 102507644

About (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]

(4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] (PubChem CID 102507644) has the molecular formula C32H38O6S and a molecular weight of 550.72 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane].

Molecular Properties

• Compound Name: (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
• PubChem CID: 102507644
• Molecular Formula: C32H38O6S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.24
• IUPAC Name: (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
• SMILES: COc1ccc(CO[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](SC)O[C@@H]3COC4(CCCCC4)O[C@@H]23)cc1
• InChI: InChI=1S/C32H38O6S/c1-33-26-14-11-22(12-15-26)19-34-29-28-27(21-36-32(38-28)16-6-3-7-17-32)37-31(39-2)30(29)35-20-23-10-13-24-8-4-5-9-25(24)18-23/h4-5,8-15,18,27-31H,3,6-7,16-17,19-21H2,1-2H3/t27-,28-,29+,30-,31+/m1/s1
• InChIKey: SINIQXXJYIFKEP-SAEUYMBFSA-N
• XLogP: 6.48
• TPSA: 55.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?

The IUPAC name of (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] (CID 102507644) is (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane].

What is the SMILES notation for (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?

The canonical SMILES for (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] is COc1ccc(CO[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](SC)O[C@@H]3COC4(CCCCC4)O[C@@H]23)cc1.

What is the InChIKey of (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?

The InChIKey is SINIQXXJYIFKEP-SAEUYMBFSA-N. The full InChI is InChI=1S/C32H38O6S/c1-33-26-14-11-22(12-15-26)19-34-29-28-27(21-36-32(38-28)16-6-3-7-17-32)37-31(39-2)30(29)35-20-23-10-13-24-8-4-5-9-25(24)18-23/h4-5,8-15,18,27-31H,3,6-7,16-17,19-21H2,1-2H3/t27-,28-,29+,30-,31+/m1/s1.

What are the key properties of (4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?

(4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] has a molecular weight of 550.72 g/mol, XLogP of 6.48, 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)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] is sourced from PubChem (CID 102507644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).