[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate

C19H22O7 — CID 44576197

IUPAC[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1C(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C[C@@H]2[C@H]1O
InChIInChI=1S/C19H22O7/c1-8(2)5-13(21)25-17-10(4)15-12(20)6-9(3)19(15,24)18-11(16(17)23)7-14(22)26-18/h5-6,11,16-18,23-24H,7H2,1-4H3/t11-,16-,17-,18+,19-/m1/s1
InChIKeyKBSVIBCSXDLLMO-RCQJMVAASA-N
MW362.38 g/mol
LogP0.75
Rot. Bonds2

About [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate

[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate (PubChem CID 44576197) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
PubChem CID44576197
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1C(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C[C@@H]2[C@H]1O
InChIInChI=1S/C19H22O7/c1-8(2)5-13(21)25-17-10(4)15-12(20)6-9(3)19(15,24)18-11(16(17)23)7-14(22)26-18/h5-6,11,16-18,23-24H,7H2,1-4H3/t11-,16-,17-,18+,19-/m1/s1
InChIKeyKBSVIBCSXDLLMO-RCQJMVAASA-N
XLogP0.75
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate (CID 44576197) is [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@@H]1C(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C[C@@H]2[C@H]1O.
What is the InChIKey of [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate?
The InChIKey is KBSVIBCSXDLLMO-RCQJMVAASA-N. The full InChI is InChI=1S/C19H22O7/c1-8(2)5-13(21)25-17-10(4)15-12(20)6-9(3)19(15,24)18-11(16(17)23)7-14(22)26-18/h5-6,11,16-18,23-24H,7H2,1-4H3/t11-,16-,17-,18+,19-/m1/s1.
What are the key properties of [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate?
[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate has a molecular weight of 362.38 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-5-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 44576197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).