[4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate

C24H32O10 — CID 131751474

IUPAC[4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate
SMILESCC(=O)OCC1=COC(OC(=O)C(OC(C)=O)C(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1
InChIInChI=1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3
InChIKeyVSUJAXGURPSNJL-UHFFFAOYSA-N
MW480.51 g/mol
LogP2.20
Rot. Bonds9

About [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate

[4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate (PubChem CID 131751474) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate
PubChem CID131751474
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name[4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate
SMILESCC(=O)OCC1=COC(OC(=O)C(OC(C)=O)C(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1
InChIInChI=1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3
InChIKeyVSUJAXGURPSNJL-UHFFFAOYSA-N
XLogP2.20
TPSA126.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate?
The IUPAC name of [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate (CID 131751474) is [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate.
What is the SMILES notation for [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate?
The canonical SMILES for [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate is CC(=O)OCC1=COC(OC(=O)C(OC(C)=O)C(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1.
What is the InChIKey of [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate?
The InChIKey is VSUJAXGURPSNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3.
What are the key properties of [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate?
[4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate has a molecular weight of 480.51 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-3-methylbutanoate is sourced from PubChem (CID 131751474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).