[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

C40H53NO8 — CID 11204655

About [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (PubChem CID 11204655) has the molecular formula C40H53NO8 and a molecular weight of 675.86 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
• PubChem CID: 11204655
• Molecular Formula: C40H53NO8
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.38
• IUPAC Name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
• SMILES: CC(C)NCCCCOc1ccc(-c2ccc(C(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C40H53NO8/c1-24(2)41-19-7-8-20-47-32-16-14-27(21-29(32)28-13-15-30-31(22-28)40(5,6)18-17-39(30,3)4)25-9-11-26(12-10-25)37(45)48-23-33-34(42)35(43)36(44)38(46)49-33/h9-16,21-22,24,33-36,38,41-44,46H,7-8,17-20,23H2,1-6H3/t33-,34-,35+,36-,38?/m1/s1
• InChIKey: RFULVMTVTCZEKS-GAVKJZHTSA-N
• XLogP: 5.48
• TPSA: 137.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?

The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate (CID 11204655) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate.

What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?

The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is CC(C)NCCCCOc1ccc(-c2ccc(C(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?

The InChIKey is RFULVMTVTCZEKS-GAVKJZHTSA-N. The full InChI is InChI=1S/C40H53NO8/c1-24(2)41-19-7-8-20-47-32-16-14-27(21-29(32)28-13-15-30-31(22-28)40(5,6)18-17-39(30,3)4)25-9-11-26(12-10-25)37(45)48-23-33-34(42)35(43)36(44)38(46)49-33/h9-16,21-22,24,33-36,38,41-44,46H,7-8,17-20,23H2,1-6H3/t33-,34-,35+,36-,38?/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate?

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate has a molecular weight of 675.86 g/mol, XLogP of 5.48, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate is sourced from PubChem (CID 11204655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).