[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate

C20H24O5 — CID 5420832

IUPAC[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)CC[C@H]21
InChIInChI=1S/C20H24O5/c1-6-10(2)18(22)25-20(5)13-8-7-11(3)15-14(21)9-12(4)16(15)17(13)24-19(20)23/h6,9,13,16-17H,7-8H2,1-5H3/b10-6-/t13-,16-,17-,20+/m1/s1
InChIKeyAZLPJFDWGKGHHV-XHDKVHSDSA-N
MW344.41 g/mol
LogP3.05
Rot. Bonds2

About [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate

[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 5420832) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID5420832
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)CC[C@H]21
InChIInChI=1S/C20H24O5/c1-6-10(2)18(22)25-20(5)13-8-7-11(3)15-14(21)9-12(4)16(15)17(13)24-19(20)23/h6,9,13,16-17H,7-8H2,1-5H3/b10-6-/t13-,16-,17-,20+/m1/s1
InChIKeyAZLPJFDWGKGHHV-XHDKVHSDSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate with MolForge

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[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate (CID 5420832) is [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)CC[C@H]21.
What is the InChIKey of [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is AZLPJFDWGKGHHV-XHDKVHSDSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-10(2)18(22)25-20(5)13-8-7-11(3)15-14(21)9-12(4)16(15)17(13)24-19(20)23/h6,9,13,16-17H,7-8H2,1-5H3/b10-6-/t13-,16-,17-,20+/m1/s1.
What are the key properties of [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate?
[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5420832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).