[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate

C19H20O6 — CID 162974403

IUPAC[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2/t12-,14-,15-,16-,17-/m1/s1
InChIKeyMSTZNVVCBOEAGA-LMHBHQSJSA-N
MW344.36 g/mol
LogP1.27
Rot. Bonds3

About [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate

[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 162974403) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID162974403
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2/t12-,14-,15-,16-,17-/m1/s1
InChIKeyMSTZNVVCBOEAGA-LMHBHQSJSA-N
XLogP1.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[(3aS,4S,6aR,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 138106593
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 3-hydroxy-2-methylprop-2-enoate
CID 146158709
(9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2,4-dihydroxybut-2-enoate
CID 162845319
[(3aR,4R,6aS,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 638213
[(3aR,4S,6aR,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 14039178
[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176
[(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 14137180
[(3aR,4S,5aR,6R,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 101398961
[(3aR,4S,6S,7R,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 127050425
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 162789985
3,6,9-trimethylidene-4-(3-methylpenta-1,3-dien-2-yloxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162979329
[(3aR,4R,6aR,7R,9aR,9bR)-7-acetyloxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163050012

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate (CID 162974403) is [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is MSTZNVVCBOEAGA-LMHBHQSJSA-N. The full InChI is InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2/t12-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate?
[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 344.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 162974403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).