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

C19H22O5 — CID 11099567

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] 2-methylprop-2-enoate
SMILESC=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/C19H22O5/c1-9(2)17(21)24-19(5)12-7-6-10(3)14-13(20)8-11(4)15(14)16(12)23-18(19)22/h8,12,15-16H,1,6-7H2,2-5H3/t12-,15-,16-,19+/m1/s1
InChIKeyVGDDGHRKYWPSGN-GABDYKALSA-N
MW330.38 g/mol
LogP2.66
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] 2-methylprop-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] 2-methylprop-2-enoate (PubChem CID 11099567) has the molecular formula C19H22O5 and a molecular weight of 330.38 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] 2-methylprop-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] 2-methylprop-2-enoate
PubChem CID11099567
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
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] 2-methylprop-2-enoate
SMILESC=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/C19H22O5/c1-9(2)17(21)24-19(5)12-7-6-10(3)14-13(20)8-11(4)15(14)16(12)23-18(19)22/h8,12,15-16H,1,6-7H2,2-5H3/t12-,15-,16-,19+/m1/s1
InChIKeyVGDDGHRKYWPSGN-GABDYKALSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.66
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] 2-methylprop-2-enoate with MolForge

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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] 2-methylprop-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] 2-methylprop-2-enoate (CID 11099567) 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] 2-methylprop-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] 2-methylprop-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] 2-methylprop-2-enoate is 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] 2-methylprop-2-enoate?
The InChIKey is VGDDGHRKYWPSGN-GABDYKALSA-N. The full InChI is InChI=1S/C19H22O5/c1-9(2)17(21)24-19(5)12-7-6-10(3)14-13(20)8-11(4)15(14)16(12)23-18(19)22/h8,12,15-16H,1,6-7H2,2-5H3/t12-,15-,16-,19+/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] 2-methylprop-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] 2-methylprop-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.66, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 11099567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).