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

C22H26O7 — CID 44567134

IUPAC[(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@@H]21
InChIInChI=1S/C22H26O7/c1-6-10(2)20(26)28-15-8-13(9-23)17-14(25)7-11(3)16(17)19-18(15)22(5,12(4)24)21(27)29-19/h6-7,15-16,18-19,23H,8-9H2,1-5H3/b10-6-/t15-,16+,18+,19-,22-/m0/s1
InChIKeyXRDAGANPEKIGCB-VITIEYFVSA-N
MW402.44 g/mol
LogP1.84
Rot. Bonds4

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

[(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 44567134) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID44567134
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@@H]21
InChIInChI=1S/C22H26O7/c1-6-10(2)20(26)28-15-8-13(9-23)17-14(25)7-11(3)16(17)19-18(15)22(5,12(4)24)21(27)29-19/h6-7,15-16,18-19,23H,8-9H2,1-5H3/b10-6-/t15-,16+,18+,19-,22-/m0/s1
InChIKeyXRDAGANPEKIGCB-VITIEYFVSA-N
XLogP1.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate (CID 44567134) is [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC(CO)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(C(C)=O)[C@@H]21.
What is the InChIKey of [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XRDAGANPEKIGCB-VITIEYFVSA-N. The full InChI is InChI=1S/C22H26O7/c1-6-10(2)20(26)28-15-8-13(9-23)17-14(25)7-11(3)16(17)19-18(15)22(5,12(4)24)21(27)29-19/h6-7,15-16,18-19,23H,8-9H2,1-5H3/b10-6-/t15-,16+,18+,19-,22-/m0/s1.
What are the key properties of [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate?
[(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 402.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4S,9aR,9bS)-3-acetyl-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 44567134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).