[6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

C29H34O11 — CID 162996597

About [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

[6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (PubChem CID 162996597) has the molecular formula C29H34O11 and a molecular weight of 558.58 g/mol. Its IUPAC name is [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

• Compound Name: [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
• PubChem CID: 162996597
• Molecular Formula: C29H34O11
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.21
• IUPAC Name: [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
• SMILES: C=C1C(=O)OC2C=C(COC3OC(COC(=O)Cc4ccc(O)cc4)C(O)C(O)C3O)CCC=C(C=O)CCC12
• InChI: InChI=1S/C29H34O11/c1-16-21-10-7-18(13-30)3-2-4-19(11-22(21)39-28(16)36)14-38-29-27(35)26(34)25(33)23(40-29)15-37-24(32)12-17-5-8-20(31)9-6-17/h3,5-6,8-9,11,13,21-23,25-27,29,31,33-35H,1-2,4,7,10,12,14-15H2
• InChIKey: XYJGDDXPSUNBGS-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?

The IUPAC name of [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (CID 162996597) is [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate.

What is the SMILES notation for [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?

The canonical SMILES for [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is C=C1C(=O)OC2C=C(COC3OC(COC(=O)Cc4ccc(O)cc4)C(O)C(O)C3O)CCC=C(C=O)CCC12.

What is the InChIKey of [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?

The InChIKey is XYJGDDXPSUNBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O11/c1-16-21-10-7-18(13-30)3-2-4-19(11-22(21)39-28(16)36)14-38-29-27(35)26(34)25(33)23(40-29)15-37-24(32)12-17-5-8-20(31)9-6-17/h3,5-6,8-9,11,13,21-23,25-27,29,31,33-35H,1-2,4,7,10,12,14-15H2.

What are the key properties of [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?

[6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 558.58 g/mol, XLogP of 1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 162996597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).