9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid

C48H62O22 — CID 158120193

About 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid

9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid (PubChem CID 158120193) has the molecular formula C48H62O22 and a molecular weight of 991.00 g/mol. Its IUPAC name is 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid.

Molecular Properties

• Compound Name: 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid
• PubChem CID: 158120193
• Molecular Formula: C48H62O22
• Molecular Weight: 991.00 g/mol
• Exact Mass: 990.37
• IUPAC Name: 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid
• SMILES: C=C(C)C(=O)OCC(=O)O.C=C(C)C(=O)OCC(=O)OC1C2CC(C3COC(=O)C32)C1OC.C=C(C)C(=O)OCC(=O)OC1C2CC(C3COC(=O)C32)C1OC.COC1C(O)C2CC1C1COC(=O)C21
• InChI: InChI=1S/2C16H20O7.C10H14O4.C6H8O4/c2*1-7(2)15(18)22-6-11(17)23-14-9-4-8(13(14)20-3)10-5-21-16(19)12(9)10;1-13-9-4-2-5(8(9)11)7-6(4)3-14-10(7)12;1-4(2)6(9)10-3-5(7)8/h2*8-10,12-14H,1,4-6H2,2-3H3;4-9,11H,2-3H2,1H3;1,3H2,2H3,(H,7,8)
• InChIKey: FRMZMQAWQRAQDG-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 295.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.00
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid?

The IUPAC name of 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid (CID 158120193) is 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid.

What is the SMILES notation for 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid?

The canonical SMILES for 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid is C=C(C)C(=O)OCC(=O)O.C=C(C)C(=O)OCC(=O)OC1C2CC(C3COC(=O)C32)C1OC.C=C(C)C(=O)OCC(=O)OC1C2CC(C3COC(=O)C32)C1OC.COC1C(O)C2CC1C1COC(=O)C21.

What is the InChIKey of 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid?

The InChIKey is FRMZMQAWQRAQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20O7.C10H14O4.C6H8O4/c2*1-7(2)15(18)22-6-11(17)23-14-9-4-8(13(14)20-3)10-5-21-16(19)12(9)10;1-13-9-4-2-5(8(9)11)7-6(4)3-14-10(7)12;1-4(2)6(9)10-3-5(7)8/h2*8-10,12-14H,1,4-6H2,2-3H3;4-9,11H,2-3H2,1H3;1,3H2,2H3,(H,7,8).

What are the key properties of 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid?

9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid has a molecular weight of 991.00 g/mol, XLogP of 0.93, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-8-methoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one;bis([2-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate);2-(2-methylprop-2-enoyloxy)acetic acid is sourced from PubChem (CID 158120193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).