2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H44O8 — CID 162881258

About 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162881258) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162881258
• Molecular Formula: C26H44O8
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.30
• IUPAC Name: 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1(C(CO)OC2OC(CO)C(O)C(O)C2O)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1
• InChI: InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,9-7-15(14)26(17,4)10-8-18(24)29)19(13-28)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3
• InChIKey: VHQUXCVQRTXIDB-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162881258) is 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C(CO)OC2OC(CO)C(O)C(O)C2O)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1.

What is the InChIKey of 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VHQUXCVQRTXIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,9-7-15(14)26(17,4)10-8-18(24)29)19(13-28)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3.

What are the key properties of 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.63 g/mol, XLogP of 1.10, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162881258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).