methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate

C20H26O5 — CID 10882528

IUPACmethyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)C[C@@H]2CC[C@]1(C)C=CC(=O)C1
InChIInChI=1S/C20H26O5/c1-19(9-7-15(21)12-19)8-6-14-11-16(22)10-13-4-3-5-17(23)20(13,14)18(24)25-2/h7,9,13-14H,3-6,8,10-12H2,1-2H3/t13-,14-,19+,20+/m0/s1
InChIKeyARGMPJRPMGGVQY-AFHBHXEDSA-N
MW346.42 g/mol
LogP2.81
Rot. Bonds4

About methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate

methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate (PubChem CID 10882528) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
PubChem CID10882528
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namemethyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)C[C@@H]2CC[C@]1(C)C=CC(=O)C1
InChIInChI=1S/C20H26O5/c1-19(9-7-15(21)12-19)8-6-14-11-16(22)10-13-4-3-5-17(23)20(13,14)18(24)25-2/h7,9,13-14H,3-6,8,10-12H2,1-2H3/t13-,14-,19+,20+/m0/s1
InChIKeyARGMPJRPMGGVQY-AFHBHXEDSA-N
XLogP2.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate (CID 10882528) is methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@]12C(=O)CCC[C@H]1CC(=O)C[C@@H]2CC[C@]1(C)C=CC(=O)C1.
What is the InChIKey of methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is ARGMPJRPMGGVQY-AFHBHXEDSA-N. The full InChI is InChI=1S/C20H26O5/c1-19(9-7-15(21)12-19)8-6-14-11-16(22)10-13-4-3-5-17(23)20(13,14)18(24)25-2/h7,9,13-14H,3-6,8,10-12H2,1-2H3/t13-,14-,19+,20+/m0/s1.
What are the key properties of methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,8aS)-5-[2-[(1S)-1-methyl-4-oxocyclopent-2-en-1-yl]ethyl]-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 10882528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).