[(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate

C21H26O11 — CID 139585136

About [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate

[(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate (PubChem CID 139585136) has the molecular formula C21H26O11 and a molecular weight of 454.43 g/mol. Its IUPAC name is [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate.

Molecular Properties

• Compound Name: [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate
• PubChem CID: 139585136
• Molecular Formula: C21H26O11
• Molecular Weight: 454.43 g/mol
• Exact Mass: 454.15
• IUPAC Name: [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate
• SMILES: CC(=O)OC1C2=C(CO[C@@]13O[C@@H](C)C[C@H](O)[C@@H]3OC(C)=O)C(=O)C(C)(OC(C)=O)C(=O)C2
• InChI: InChI=1S/C21H26O11/c1-9-6-15(25)19(30-11(3)23)21(31-9)18(29-10(2)22)13-7-16(26)20(5,32-12(4)24)17(27)14(13)8-28-21/h9,15,18-19,25H,6-8H2,1-5H3/t9-,15-,18?,19-,20?,21+/m0/s1
• InChIKey: BLUKNYPPXACRML-SGEUHFFASA-N
• XLogP: -0.09
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.43
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate?

The IUPAC name of [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate (CID 139585136) is [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate.

What is the SMILES notation for [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate?

The canonical SMILES for [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate is CC(=O)OC1C2=C(CO[C@@]13O[C@@H](C)C[C@H](O)[C@@H]3OC(C)=O)C(=O)C(C)(OC(C)=O)C(=O)C2.

What is the InChIKey of [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate?

The InChIKey is BLUKNYPPXACRML-SGEUHFFASA-N. The full InChI is InChI=1S/C21H26O11/c1-9-6-15(25)19(30-11(3)23)21(31-9)18(29-10(2)22)13-7-16(26)20(5,32-12(4)24)17(27)14(13)8-28-21/h9,15,18-19,25H,6-8H2,1-5H3/t9-,15-,18?,19-,20?,21+/m0/s1.

What are the key properties of [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate?

[(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate has a molecular weight of 454.43 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3'S,4'S,6'S)-4,7-diacetyloxy-4'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4,5-dihydro-1H-isochromene-3,2'-oxane]-3'-yl] acetate is sourced from PubChem (CID 139585136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).