[2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate

C31H40O8 — CID 162826908

About [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate

[2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate (PubChem CID 162826908) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
• PubChem CID: 162826908
• Molecular Formula: C31H40O8
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.27
• IUPAC Name: [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
• SMILES: COc1cc(CCC2CC(OC(C)=O)CC(c3cc(O)c(O)c(OC4CCC5(CCCC5)C4)c3)O2)ccc1O
• InChI: InChI=1S/C31H40O8/c1-19(32)37-24-16-22(7-5-20-6-8-25(33)28(13-20)36-2)38-27(17-24)21-14-26(34)30(35)29(15-21)39-23-9-12-31(18-23)10-3-4-11-31/h6,8,13-15,22-24,27,33-35H,3-5,7,9-12,16-18H2,1-2H3
• InChIKey: ZWLTZLYHYTYMKM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?

The IUPAC name of [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate (CID 162826908) is [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate.

What is the SMILES notation for [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?

The canonical SMILES for [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate is COc1cc(CCC2CC(OC(C)=O)CC(c3cc(O)c(O)c(OC4CCC5(CCCC5)C4)c3)O2)ccc1O.

What is the InChIKey of [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?

The InChIKey is ZWLTZLYHYTYMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O8/c1-19(32)37-24-16-22(7-5-20-6-8-25(33)28(13-20)36-2)38-27(17-24)21-14-26(34)30(35)29(15-21)39-23-9-12-31(18-23)10-3-4-11-31/h6,8,13-15,22-24,27,33-35H,3-5,7,9-12,16-18H2,1-2H3.

What are the key properties of [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate?

[2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate has a molecular weight of 540.65 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate is sourced from PubChem (CID 162826908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).