[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate

C20H26O5 — CID 163191016

IUPAC[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C20H26O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h9-10,12,15-16,18H,5-8H2,1-4H3/b11-10+,13-9-/t12-,15+,16+,18-/m1/s1
InChIKeyJDJDTBKVRVBWGQ-YONZLHFISA-N
MW346.42 g/mol
LogP3.30
Rot. Bonds3

About [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate

[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate (PubChem CID 163191016) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
PubChem CID163191016
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C20H26O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h9-10,12,15-16,18H,5-8H2,1-4H3/b11-10+,13-9-/t12-,15+,16+,18-/m1/s1
InChIKeyJDJDTBKVRVBWGQ-YONZLHFISA-N
XLogP3.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate (CID 163191016) is [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12.
What is the InChIKey of [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The InChIKey is JDJDTBKVRVBWGQ-YONZLHFISA-N. The full InChI is InChI=1S/C20H26O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h9-10,12,15-16,18H,5-8H2,1-4H3/b11-10+,13-9-/t12-,15+,16+,18-/m1/s1.
What are the key properties of [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate has a molecular weight of 346.42 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 [(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163191016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).