[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate

C21H26O5 — CID 162912459

IUPAC[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21
InChIInChI=1S/C21H26O5/c1-6-10(2)7-16(23)25-15-9-12(4)17-14(22)8-11(3)18(17)20-19(15)13(5)21(24)26-20/h7-8,13,15,18-20H,6,9H2,1-5H3/b10-7+/t13-,15-,18+,19+,20+/m1/s1
InChIKeyRIPDZKCUAKRGFN-YOWZCIBASA-N
MW358.43 g/mol
LogP3.30
Rot. Bonds3

About [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate

[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate (PubChem CID 162912459) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate
PubChem CID162912459
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21
InChIInChI=1S/C21H26O5/c1-6-10(2)7-16(23)25-15-9-12(4)17-14(22)8-11(3)18(17)20-19(15)13(5)21(24)26-20/h7-8,13,15,18-20H,6,9H2,1-5H3/b10-7+/t13-,15-,18+,19+,20+/m1/s1
InChIKeyRIPDZKCUAKRGFN-YOWZCIBASA-N
XLogP3.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate?
The IUPAC name of [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate (CID 162912459) is [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate.
What is the SMILES notation for [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate?
The canonical SMILES for [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate is CC/C(C)=C/C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21.
What is the InChIKey of [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate?
The InChIKey is RIPDZKCUAKRGFN-YOWZCIBASA-N. The full InChI is InChI=1S/C21H26O5/c1-6-10(2)7-16(23)25-15-9-12(4)17-14(22)8-11(3)18(17)20-19(15)13(5)21(24)26-20/h7-8,13,15,18-20H,6,9H2,1-5H3/b10-7+/t13-,15-,18+,19+,20+/m1/s1.
What are the key properties of [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate?
[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 162912459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).