[(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

C25H34O8 — CID 24763333

IUPAC[(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
SMILESCC(C)=CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)C)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@H]21
InChIInChI=1S/C25H34O8/c1-14(2)7-20(26)29-11-17-12-30-24(33-22(28)9-16(5)6)23-18(17)10-19(25(23)13-31-25)32-21(27)8-15(3)4/h9-10,12,14-15,19,23-24H,7-8,11,13H2,1-6H3/t19-,23+,24-,25+/m0/s1
InChIKeyWZDQZUZGMJUYFF-ZZQRAECTSA-N
MW462.54 g/mol
LogP3.61
Rot. Bonds9

About [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

[(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate (PubChem CID 24763333) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
PubChem CID24763333
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name[(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
SMILESCC(C)=CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)C)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@H]21
InChIInChI=1S/C25H34O8/c1-14(2)7-20(26)29-11-17-12-30-24(33-22(28)9-16(5)6)23-18(17)10-19(25(23)13-31-25)32-21(27)8-15(3)4/h9-10,12,14-15,19,23-24H,7-8,11,13H2,1-6H3/t19-,23+,24-,25+/m0/s1
InChIKeyWZDQZUZGMJUYFF-ZZQRAECTSA-N
XLogP3.61
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate?
The IUPAC name of [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate (CID 24763333) is [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate is CC(C)=CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)C)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@H]21.
What is the InChIKey of [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate?
The InChIKey is WZDQZUZGMJUYFF-ZZQRAECTSA-N. The full InChI is InChI=1S/C25H34O8/c1-14(2)7-20(26)29-11-17-12-30-24(33-22(28)9-16(5)6)23-18(17)10-19(25(23)13-31-25)32-21(27)8-15(3)4/h9-10,12,14-15,19,23-24H,7-8,11,13H2,1-6H3/t19-,23+,24-,25+/m0/s1.
What are the key properties of [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate?
[(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate has a molecular weight of 462.54 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,7aS)-6-(3-methylbutanoyloxy)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 24763333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).