[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate

C20H24O6 — CID 11302856

IUPAC[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(=C\C)CO)[C@H]12
InChIInChI=1S/C20H24O6/c1-5-12(9-21)19(24)26-17-16-11(3)18(23)25-14(16)8-10(2)13-6-7-15(22)20(13,17)4/h5-7,10,13-14,16-17,21H,3,8-9H2,1-2,4H3/b12-5-/t10-,13+,14-,16-,17+,20+/m1/s1
InChIKeyKIURVBZLCHKNCM-FHUYBAJXSA-N
MW360.41 g/mol
LogP1.74
Rot. Bonds3

About [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate

[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate (PubChem CID 11302856) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID11302856
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(=C\C)CO)[C@H]12
InChIInChI=1S/C20H24O6/c1-5-12(9-21)19(24)26-17-16-11(3)18(23)25-14(16)8-10(2)13-6-7-15(22)20(13,17)4/h5-7,10,13-14,16-17,21H,3,8-9H2,1-2,4H3/b12-5-/t10-,13+,14-,16-,17+,20+/m1/s1
InChIKeyKIURVBZLCHKNCM-FHUYBAJXSA-N
XLogP1.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate (CID 11302856) is [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(=C\C)CO)[C@H]12.
What is the InChIKey of [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate?
The InChIKey is KIURVBZLCHKNCM-FHUYBAJXSA-N. The full InChI is InChI=1S/C20H24O6/c1-5-12(9-21)19(24)26-17-16-11(3)18(23)25-14(16)8-10(2)13-6-7-15(22)20(13,17)4/h5-7,10,13-14,16-17,21H,3,8-9H2,1-2,4H3/b12-5-/t10-,13+,14-,16-,17+,20+/m1/s1.
What are the key properties of [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate?
[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 11302856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).