(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate

C20H26O7 — CID 162842218

IUPAC(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C1CC(OC(=O)C(C)=CC)C(C)(O)C1(O)C=CC(C)(O)C21
InChIInChI=1S/C20H26O7/c1-6-10(2)16(21)26-13-9-12-11(3)17(22)27-14(12)15-18(4,23)7-8-20(15,25)19(13,5)24/h6-8,12-15,23-25H,3,9H2,1-2,4-5H3
InChIKeySQRSEJMUWJOLCL-UHFFFAOYSA-N
MW378.42 g/mol
LogP0.79
Rot. Bonds2

About (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate

(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate (PubChem CID 162842218) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
PubChem CID162842218
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C1CC(OC(=O)C(C)=CC)C(C)(O)C1(O)C=CC(C)(O)C21
InChIInChI=1S/C20H26O7/c1-6-10(2)16(21)26-13-9-12-11(3)17(22)27-14(12)15-18(4,23)7-8-20(15,25)19(13,5)24/h6-8,12-15,23-25H,3,9H2,1-2,4-5H3
InChIKeySQRSEJMUWJOLCL-UHFFFAOYSA-N
XLogP0.79
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-3-yl) 3-methylbutanoate
CID 14682839
[(3aS,5R,6S,6aS,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-5-yl] acetate
CID 162897166
[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
CID 102180779
[4,9-dihydroxy-8a-methyl-8-(2-methylbut-2-enoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylbut-2-enoate
CID 163026959
[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 163071088
2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
CID 162916447
[(1R,2S,6R,7S,9Z,11S)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 176937374
[(3aS,5aR,6S,9aS,9bS)-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 101306811
(4,8,9-trihydroxy-8a-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 163045318
[(3aR,6S,7S,8S,8aR)-7-[(Z)-but-2-enoyl]-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbut-2-enoate
CID 162923909
(8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl) 4-hydroxy-2-methylbut-2-enoate
CID 163056274

Frequently Asked Questions

What is the IUPAC name of (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate?
The IUPAC name of (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate (CID 162842218) is (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate?
The canonical SMILES for (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate is C=C1C(=O)OC2C1CC(OC(=O)C(C)=CC)C(C)(O)C1(O)C=CC(C)(O)C21.
What is the InChIKey of (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate?
The InChIKey is SQRSEJMUWJOLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-6-10(2)16(21)26-13-9-12-11(3)17(22)27-14(12)15-18(4,23)7-8-20(15,25)19(13,5)24/h6-8,12-15,23-25H,3,9H2,1-2,4-5H3.
What are the key properties of (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate?
(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate has a molecular weight of 378.42 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162842218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).