[(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate

C22H28O6 — CID 10452869

IUPAC[(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate
SMILESC=C(C=O)[C@]12C=C3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@H](OC(C)=O)[C@@]1(C)CC(=O)O2
InChIInChI=1S/C22H28O6/c1-12(2)15-7-17(25)16-8-22(13(3)11-23)21(6,10-19(26)28-22)18(27-14(4)24)9-20(15,16)5/h8,11-12,15,18H,3,7,9-10H2,1-2,4-6H3/t15-,18-,20-,21+,22+/m0/s1
InChIKeyVKBUNHQDYSZEBH-IKRQRYTESA-N
MW388.46 g/mol
LogP2.95
Rot. Bonds4

About [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate

[(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate (PubChem CID 10452869) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate
PubChem CID10452869
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate
SMILESC=C(C=O)[C@]12C=C3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@H](OC(C)=O)[C@@]1(C)CC(=O)O2
InChIInChI=1S/C22H28O6/c1-12(2)15-7-17(25)16-8-22(13(3)11-23)21(6,10-19(26)28-22)18(27-14(4)24)9-20(15,16)5/h8,11-12,15,18H,3,7,9-10H2,1-2,4-6H3/t15-,18-,20-,21+,22+/m0/s1
InChIKeyVKBUNHQDYSZEBH-IKRQRYTESA-N
XLogP2.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate?
The IUPAC name of [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate (CID 10452869) is [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate?
The canonical SMILES for [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate is C=C(C=O)[C@]12C=C3C(=O)C[C@@H](C(C)C)[C@]3(C)C[C@H](OC(C)=O)[C@@]1(C)CC(=O)O2.
What is the InChIKey of [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate?
The InChIKey is VKBUNHQDYSZEBH-IKRQRYTESA-N. The full InChI is InChI=1S/C22H28O6/c1-12(2)15-7-17(25)16-8-22(13(3)11-23)21(6,10-19(26)28-22)18(27-14(4)24)9-20(15,16)5/h8,11-12,15,18H,3,7,9-10H2,1-2,4-6H3/t15-,18-,20-,21+,22+/m0/s1.
What are the key properties of [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate?
[(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate has a molecular weight of 388.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5aS,6S,9aS)-3a,5a-dimethyl-2,8-dioxo-9a-(3-oxoprop-1-en-2-yl)-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate is sourced from PubChem (CID 10452869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).