[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate

C25H34O10 — CID 637475

IUPAC[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate
SMILESCC[C@@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@H]21
InChIInChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14-,19+,22-,23+,25-/m1/s1
InChIKeyQJEWSMDVLSEWAR-NUXWWDJCSA-N
MW494.54 g/mol
LogP2.74
Rot. Bonds10

About [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate (PubChem CID 637475) has the molecular formula C25H34O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate.

Molecular Properties

Compound Name[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate
PubChem CID637475
Molecular FormulaC25H34O10
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Name[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate
SMILESCC[C@@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@H]21
InChIInChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14-,19+,22-,23+,25-/m1/s1
InChIKeyQJEWSMDVLSEWAR-NUXWWDJCSA-N
XLogP2.74
TPSA126.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.74
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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Related Compounds

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-[(3S)-3-methylpentanoyl]oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] (3R)-3-methylpentanoate
CID 163188397
[(1S,6S,7R)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
CID 122130058
[(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
CID 3061158
[(1R,6S,7R,7aR)-6-acetyloxy-4-(acetyloxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
CID 162914435
[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
CID 78106274
[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
[(1R,6S,7S,7aR)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
CID 163078635
[(1R,6R,7R,7aR)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
CID 154831452
[(1S,6S,7S,7aS)-7-(chloromethyl)-7-hydroxy-1,6-bis(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-hydroxy-3-methylbutanoate
CID 71545439
[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
CID 163048307
[(1S,4aS,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CID 38357620
[6-(acetyloxymethyl)-3-(3-methylbutanoyloxy)spiro[3a,4-dihydro-3H-1-benzofuran-2,2'-oxirane]-4-yl] 3-methylbutanoate
CID 21150894

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate?
The IUPAC name of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate (CID 637475) is [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate.
What is the SMILES notation for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate?
The canonical SMILES for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate is CC[C@@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@H]21.
What is the InChIKey of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate?
The InChIKey is QJEWSMDVLSEWAR-NUXWWDJCSA-N. The full InChI is InChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14-,19+,22-,23+,25-/m1/s1.
What are the key properties of [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate?
[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate has a molecular weight of 494.54 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate is sourced from PubChem (CID 637475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).