[4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate

C26H38O9 — CID 131751476

IUPAC[4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate
SMILESCCC(C)CC(=O)OC1C=C2C(COC(=O)CC(C)(C)O)=COC(OC(=O)CC(C)C)C2C12CO2
InChIInChI=1S/C26H38O9/c1-7-16(4)9-21(28)34-19-10-18-17(12-31-22(29)11-25(5,6)30)13-32-24(23(18)26(19)14-33-26)35-20(27)8-15(2)3/h10,13,15-16,19,23-24,30H,7-9,11-12,14H2,1-6H3
InChIKeyOOOMMEPVIHNIQK-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.19
Rot. Bonds11

About [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate

[4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate (PubChem CID 131751476) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate.

Molecular Properties

Compound Name[4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate
PubChem CID131751476
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name[4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate
SMILESCCC(C)CC(=O)OC1C=C2C(COC(=O)CC(C)(C)O)=COC(OC(=O)CC(C)C)C2C12CO2
InChIInChI=1S/C26H38O9/c1-7-16(4)9-21(28)34-19-10-18-17(12-31-22(29)11-25(5,6)30)13-32-24(23(18)26(19)14-33-26)35-20(27)8-15(2)3/h10,13,15-16,19,23-24,30H,7-9,11-12,14H2,1-6H3
InChIKeyOOOMMEPVIHNIQK-UHFFFAOYSA-N
XLogP3.19
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate?
The IUPAC name of [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate (CID 131751476) is [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate.
What is the SMILES notation for [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate?
The canonical SMILES for [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate is CCC(C)CC(=O)OC1C=C2C(COC(=O)CC(C)(C)O)=COC(OC(=O)CC(C)C)C2C12CO2.
What is the InChIKey of [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate?
The InChIKey is OOOMMEPVIHNIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O9/c1-7-16(4)9-21(28)34-19-10-18-17(12-31-22(29)11-25(5,6)30)13-32-24(23(18)26(19)14-33-26)35-20(27)8-15(2)3/h10,13,15-16,19,23-24,30H,7-9,11-12,14H2,1-6H3.
What are the key properties of [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate?
[4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate has a molecular weight of 494.58 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate is sourced from PubChem (CID 131751476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).