(2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C31H36O7 — CID 163095831

About (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

(2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 163095831) has the molecular formula C31H36O7 and a molecular weight of 520.62 g/mol. Its IUPAC name is (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

• Compound Name: (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
• PubChem CID: 163095831
• Molecular Formula: C31H36O7
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.25
• IUPAC Name: (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
• SMILES: CCCCC[C@@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3
• InChI: InChI=1S/C31H36O7/c1-3-4-5-6-18-13-20-14-21(33)8-9-22(20)30-28(37-12-11-32)17-26-23(29(18)30)16-25(35)31(38-26)19-7-10-24(34)27(15-19)36-2/h7-10,14-15,17-18,25,31-35H,3-6,11-13,16H2,1-2H3/t18-,25-,31-/m1/s1
• InChIKey: FQTQPVFWGYZEIU-XOERONJASA-N
• XLogP: 5.40
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?

The IUPAC name of (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 163095831) is (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

What is the SMILES notation for (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?

The canonical SMILES for (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is CCCCC[C@@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3.

What is the InChIKey of (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?

The InChIKey is FQTQPVFWGYZEIU-XOERONJASA-N. The full InChI is InChI=1S/C31H36O7/c1-3-4-5-6-18-13-20-14-21(33)8-9-22(20)30-28(37-12-11-32)17-26-23(29(18)30)16-25(35)31(38-26)19-7-10-24(34)27(15-19)36-2/h7-10,14-15,17-18,25,31-35H,3-6,11-13,16H2,1-2H3/t18-,25-,31-/m1/s1.

What are the key properties of (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?

(2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 520.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 163095831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).