[(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate

C20H28O6 — CID 163028913

IUPAC[(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)C[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@](C)(O)[C@@H]1CC(=O)[C@](C)(O)[C@H]21
InChIInChI=1S/C20H28O6/c1-9(2)18(23)26-14-8-19(4,24)12-7-15(22)20(5,25)17(12)11-6-13(21)10(3)16(11)14/h9,11-12,14,16-17,24-25H,3,6-8H2,1-2,4-5H3/t11-,12+,14+,16-,17+,19+,20-/m0/s1
InChIKeyVBKMYXUMSNQYAM-UPQKDRMRSA-N
MW364.44 g/mol
LogP1.43
Rot. Bonds2

About [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate

[(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate (PubChem CID 163028913) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate
PubChem CID163028913
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)C[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@](C)(O)[C@@H]1CC(=O)[C@](C)(O)[C@H]21
InChIInChI=1S/C20H28O6/c1-9(2)18(23)26-14-8-19(4,24)12-7-15(22)20(5,25)17(12)11-6-13(21)10(3)16(11)14/h9,11-12,14,16-17,24-25H,3,6-8H2,1-2,4-5H3/t11-,12+,14+,16-,17+,19+,20-/m0/s1
InChIKeyVBKMYXUMSNQYAM-UPQKDRMRSA-N
XLogP1.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3aS,4R,6R,7S,10S,11aR)-6,7-dihydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162911213
[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
CID 162878533
[(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoate
CID 44566960
[(1R,2Z,4S,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 89163803
[(3aR,4S,6R,7Z,10E,11aS)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162938299
[(1R,2Z,4S,8R,9R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 140514617
[(1S,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 171149195
[(1S,2E,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 100912046
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 132587031
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate
CID 138475521
[(1S,5S,6R,7S,10R,11R,13S)-7-hydroxy-7,11-dimethyl-2-methylidene-3-oxo-4,14-dioxatetracyclo[9.2.1.01,5.06,10]tetradecan-13-yl] 2-methylpropanoate
CID 162935699

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate (CID 163028913) is [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate is C=C1C(=O)C[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@](C)(O)[C@@H]1CC(=O)[C@](C)(O)[C@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate?
The InChIKey is VBKMYXUMSNQYAM-UPQKDRMRSA-N. The full InChI is InChI=1S/C20H28O6/c1-9(2)18(23)26-14-8-19(4,24)12-7-15(22)20(5,25)17(12)11-6-13(21)10(3)16(11)14/h9,11-12,14,16-17,24-25H,3,6-8H2,1-2,4-5H3/t11-,12+,14+,16-,17+,19+,20-/m0/s1.
What are the key properties of [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate?
[(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate has a molecular weight of 364.44 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR,9R,9aR,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-1,3a,4,5,6a,7,9a,9b-octahydrocyclopenta[e]azulen-4-yl] 2-methylpropanoate is sourced from PubChem (CID 163028913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).