2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

C₂₁H₃₂O₈ — CID 162899769

About 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 162899769) has the molecular formula C₂₁H₃₂O₈ and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
• PubChem CID: 162899769
• Molecular Formula: C₂₁H₃₂O₈
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.21
• IUPAC Name: 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
• SMILES: C=C(C(=O)O)C1CCC2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C(=C)C2C1
• InChI: InChI=1S/C21H32O8/c1-10(19(26)27)12-4-6-21(3)7-5-14(11(2)13(21)8-12)28-20-18(25)17(24)16(23)15(9-22)29-20/h12-18,20,22-25H,1-2,4-9H2,3H3,(H,26,27)
• InChIKey: XGBLAAVKNYADBQ-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?

The IUPAC name of 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (CID 162899769) is 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

What is the SMILES notation for 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?

The canonical SMILES for 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)C1CCC2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C(=C)C2C1.

What is the InChIKey of 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?

The InChIKey is XGBLAAVKNYADBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O8/c1-10(19(26)27)12-4-6-21(3)7-5-14(11(2)13(21)8-12)28-20-18(25)17(24)16(23)15(9-22)29-20/h12-18,20,22-25H,1-2,4-9H2,3H3,(H,26,27).

What are the key properties of 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?

2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 412.48 g/mol, XLogP of 0.58, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 162899769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162899769 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.