[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate

C20H26O5 — CID 162924638

IUPAC[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@H]2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21
InChIInChI=1S/C20H26O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,11-12,14-18H,8H2,1-5H3/b9-6-/t11-,12-,14-,15+,16-,17+,18+/m1/s1
InChIKeyWANVZANRAOPTSG-NNSDJENXSA-N
MW346.42 g/mol
LogP2.84
Rot. Bonds2

About [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate

[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162924638) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID162924638
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@H]2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21
InChIInChI=1S/C20H26O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,11-12,14-18H,8H2,1-5H3/b9-6-/t11-,12-,14-,15+,16-,17+,18+/m1/s1
InChIKeyWANVZANRAOPTSG-NNSDJENXSA-N
XLogP2.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.84
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,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162919947
[(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162975309
[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
CID 71566762
(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
CID 155908206
(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 2-methylbut-2-enoate
CID 162920255
(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 163007860
(3R,3aS,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10243737
(9-methyl-3-methylidene-2,7-dioxospiro[3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 163010650
(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate
CID 162925546
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 14021443
(4-acetyloxy-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 162941413
[(1S,3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 162923894

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate (CID 162924638) is [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@H]2C(=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,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is WANVZANRAOPTSG-NNSDJENXSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,11-12,14-18H,8H2,1-5H3/b9-6-/t11-,12-,14-,15+,16-,17+,18+/m1/s1.
What are the key properties of [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162924638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).