(4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C31H29N3O4S — CID 102288372

About (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102288372) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 102288372
• Molecular Formula: C31H29N3O4S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.19
• IUPAC Name: (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: Cc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](OCc3ccc4ccccc4c3)[C@H]2N=[N+]=[N-])cc1
• InChI: InChI=1S/C31H29N3O4S/c1-20-11-15-25(16-12-20)39-31-27(33-34-32)29(35-18-21-13-14-22-7-5-6-10-24(22)17-21)28-26(37-31)19-36-30(38-28)23-8-3-2-4-9-23/h2-17,26-31H,18-19H2,1H3/t26-,27-,28+,29-,30?,31+/m1/s1
• InChIKey: OOFNJVDJZYAMKD-HMQNZOLESA-N
• XLogP: 7.34
• TPSA: 85.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 102288372) is (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is Cc1ccc(S[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](OCc3ccc4ccccc4c3)[C@H]2N=[N+]=[N-])cc1.

What is the InChIKey of (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is OOFNJVDJZYAMKD-HMQNZOLESA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-20-11-15-25(16-12-20)39-31-27(33-34-32)29(35-18-21-13-14-22-7-5-6-10-24(22)17-21)28-26(37-31)19-36-30(38-28)23-8-3-2-4-9-23/h2-17,26-31H,18-19H2,1H3/t26-,27-,28+,29-,30?,31+/m1/s1.

What are the key properties of (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 539.66 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8R,8aR)-7-azido-6-(4-methylphenyl)sulfanyl-8-(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102288372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).