(2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C30H33BrO5S — CID 10745889

About (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10745889) has the molecular formula C30H33BrO5S and a molecular weight of 585.56 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 10745889
• Molecular Formula: C30H33BrO5S
• Molecular Weight: 585.56 g/mol
• Exact Mass: 584.12
• IUPAC Name: (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2cccc(CBr)c2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C30H33BrO5S/c1-2-37-30-28(33-18-21-10-5-3-6-11-21)27(32-19-23-13-9-12-22(16-23)17-31)26-25(35-30)20-34-29(36-26)24-14-7-4-8-15-24/h3-16,25-30H,2,17-20H2,1H3/t25-,26-,27+,28-,29-,30+/m1/s1
• InChIKey: RWTVIFUKDMFQDG-APTUCROKSA-N
• XLogP: 6.64
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10745889) is (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-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)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2cccc(CBr)c2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is RWTVIFUKDMFQDG-APTUCROKSA-N. The full InChI is InChI=1S/C30H33BrO5S/c1-2-37-30-28(33-18-21-10-5-3-6-11-21)27(32-19-23-13-9-12-22(16-23)17-31)26-25(35-30)20-34-29(36-26)24-14-7-4-8-15-24/h3-16,25-30H,2,17-20H2,1H3/t25-,26-,27+,28-,29-,30+/m1/s1.

What are the key properties of (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 585.56 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10745889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).