2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H46O9 — CID 162955840

About 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162955840) has the molecular formula C26H46O9 and a molecular weight of 502.65 g/mol. Its IUPAC name is 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162955840
• Molecular Formula: C26H46O9
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.31
• IUPAC Name: 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1(O)CCC2C(C)(C)C(OC3OC(CO)C(O)C(O)C3O)CCC2(C)C1CCC(=CCO)CO
• InChI: InChI=1S/C26H46O9/c1-24(2)17-7-11-26(4,33)18(6-5-15(13-28)9-12-27)25(17,3)10-8-19(24)35-23-22(32)21(31)20(30)16(14-29)34-23/h9,16-23,27-33H,5-8,10-14H2,1-4H3
• InChIKey: CYXKJSCQPMYPIV-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162955840) is 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(O)CCC2C(C)(C)C(OC3OC(CO)C(O)C(O)C3O)CCC2(C)C1CCC(=CCO)CO.

What is the InChIKey of 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CYXKJSCQPMYPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O9/c1-24(2)17-7-11-26(4,33)18(6-5-15(13-28)9-12-27)25(17,3)10-8-19(24)35-23-22(32)21(31)20(30)16(14-29)34-23/h9,16-23,27-33H,5-8,10-14H2,1-4H3.

What are the key properties of 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 502.65 g/mol, XLogP of 0.47, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162955840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).