(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C38H36O7 — CID 101187095

About (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 101187095) has the molecular formula C38H36O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 101187095
• Molecular Formula: C38H36O7
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.25
• IUPAC Name: (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: COc1ccc(O[C@@H]2O[C@@H]3COC(c4ccc5ccccc5c4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C38H36O7/c1-39-31-18-20-32(21-19-31)43-38-36(41-24-27-12-6-3-7-13-27)35(40-23-26-10-4-2-5-11-26)34-33(44-38)25-42-37(45-34)30-17-16-28-14-8-9-15-29(28)22-30/h2-22,33-38H,23-25H2,1H3/t33-,34-,35+,36-,37?,38-/m1/s1
• InChIKey: WLQFNESOQWKQHG-LWWORWRYSA-N
• XLogP: 7.24
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	7.24
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-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 101187095) is (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is COc1ccc(O[C@@H]2O[C@@H]3COC(c4ccc5ccccc5c4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is WLQFNESOQWKQHG-LWWORWRYSA-N. The full InChI is InChI=1S/C38H36O7/c1-39-31-18-20-32(21-19-31)43-38-36(41-24-27-12-6-3-7-13-27)35(40-23-26-10-4-2-5-11-26)34-33(44-38)25-42-37(45-34)30-17-16-28-14-8-9-15-29(28)22-30/h2-22,33-38H,23-25H2,1H3/t33-,34-,35+,36-,37?,38-/m1/s1.

What are the key properties of (4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 604.70 g/mol, XLogP of 7.24, 10 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-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 101187095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).