[(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

C24H34O8 — CID 163188397

About [(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

[(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 (PubChem CID 163188397) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163188397
• Molecular Formula: C24H34O8
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.23
• IUPAC Name: [(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
• SMILES: CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C[C@@H](C)CC)[C@@H]2[C@@]12CO2
• InChI: InChI=1S/C24H34O8/c1-6-14(3)8-20(26)31-19-10-18-17(11-28-16(5)25)12-29-23(22(18)24(19)13-30-24)32-21(27)9-15(4)7-2/h10,12,14-15,19,22-23H,6-9,11,13H2,1-5H3/t14-,15+,19+,22-,23+,24-/m1/s1
• InChIKey: SHHTYJYZTILDRK-XEVSSXDUSA-N
• XLogP: 3.44
• TPSA: 100.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C[C@@H](C)CC)[C@@H]2[C@@]12CO2.

What is the InChIKey of [(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?

The InChIKey is SHHTYJYZTILDRK-XEVSSXDUSA-N. The full InChI is InChI=1S/C24H34O8/c1-6-14(3)8-20(26)31-19-10-18-17(11-28-16(5)25)12-29-23(22(18)24(19)13-30-24)32-21(27)9-15(4)7-2/h10,12,14-15,19,22-23H,6-9,11,13H2,1-5H3/t14-,15+,19+,22-,23+,24-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 450.53 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163188397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).