[4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate

C28H40O10 — CID 163021131

About [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate

[4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate (PubChem CID 163021131) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate.

Molecular Properties

• Compound Name: [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate
• PubChem CID: 163021131
• Molecular Formula: C28H40O10
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.26
• IUPAC Name: [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate
• SMILES: CCC(C)CC(=O)OC1C=C2C(COC(C)=O)=COC(OC(=O)C=C(C)C)C2C1(O)COC(=O)CC(C)C
• InChI: InChI=1S/C28H40O10/c1-8-18(6)11-25(32)37-22-12-21-20(13-34-19(7)29)14-35-27(38-24(31)10-17(4)5)26(21)28(22,33)15-36-23(30)9-16(2)3/h10,12,14,16,18,22,26-27,33H,8-9,11,13,15H2,1-7H3
• InChIKey: YDYHOAALGZGNKR-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate?

The IUPAC name of [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate (CID 163021131) is [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate.

What is the SMILES notation for [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate?

The canonical SMILES for [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate is CCC(C)CC(=O)OC1C=C2C(COC(C)=O)=COC(OC(=O)C=C(C)C)C2C1(O)COC(=O)CC(C)C.

What is the InChIKey of [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate?

The InChIKey is YDYHOAALGZGNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O10/c1-8-18(6)11-25(32)37-22-12-21-20(13-34-19(7)29)14-35-27(38-24(31)10-17(4)5)26(21)28(22,33)15-36-23(30)9-16(2)3/h10,12,14,16,18,22,26-27,33H,8-9,11,13,15H2,1-7H3.

What are the key properties of [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate?

[4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate has a molecular weight of 536.62 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(acetyloxymethyl)-7-hydroxy-7-(3-methylbutanoyloxymethyl)-1-(3-methylbut-2-enoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylpentanoate is sourced from PubChem (CID 163021131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).