(2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C30H32O6S — CID 10815834

About (2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10815834) has the molecular formula C30H32O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 10815834
• Molecular Formula: C30H32O6S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.19
• IUPAC Name: (2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: C=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2O[C@H](c3ccc(OC)cc3)OC[C@H]2O[C@H]1Sc1ccccc1
• InChI: InChI=1S/C30H32O6S/c1-3-18-32-28-27(33-19-21-10-6-4-7-11-21)26-25(35-30(28)37-24-12-8-5-9-13-24)20-34-29(36-26)22-14-16-23(31-2)17-15-22/h3-17,25-30H,1,18-20H2,2H3/t25-,26-,27+,28-,29-,30+/m1/s1
• InChIKey: FOHFFSSMMZLZGZ-APTUCROKSA-N
• XLogP: 5.78
• TPSA: 55.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10815834) is (2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C=CCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2O[C@H](c3ccc(OC)cc3)OC[C@H]2O[C@H]1Sc1ccccc1.

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

The InChIKey is FOHFFSSMMZLZGZ-APTUCROKSA-N. The full InChI is InChI=1S/C30H32O6S/c1-3-18-32-28-27(33-19-21-10-6-4-7-11-21)26-25(35-30(28)37-24-12-8-5-9-13-24)20-34-29(36-26)22-14-16-23(31-2)17-15-22/h3-17,25-30H,1,18-20H2,2H3/t25-,26-,27+,28-,29-,30+/m1/s1.

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

(2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 520.65 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10815834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).