[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate

C20H24O6 — CID 11291363

IUPAC[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@H]12
InChIInChI=1S/C20H24O6/c1-9-8-14-16(11(3)19(24)25-14)17(26-18(23)10(2)12(4)21)20(5)13(9)6-7-15(20)22/h6-7,9,12-14,16-17,21H,2-3,8H2,1,4-5H3/t9-,12-,13+,14-,16-,17+,20+/m1/s1
InChIKeySUQFZABZUSAQSY-MMTKZGGZSA-N
MW360.41 g/mol
LogP1.73
Rot. Bonds3

About [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate

[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate (PubChem CID 11291363) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate
PubChem CID11291363
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@H]12
InChIInChI=1S/C20H24O6/c1-9-8-14-16(11(3)19(24)25-14)17(26-18(23)10(2)12(4)21)20(5)13(9)6-7-15(20)22/h6-7,9,12-14,16-17,21H,2-3,8H2,1,4-5H3/t9-,12-,13+,14-,16-,17+,20+/m1/s1
InChIKeySUQFZABZUSAQSY-MMTKZGGZSA-N
XLogP1.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate 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,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate (CID 11291363) is [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@H]12.
What is the InChIKey of [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The InChIKey is SUQFZABZUSAQSY-MMTKZGGZSA-N. The full InChI is InChI=1S/C20H24O6/c1-9-8-14-16(11(3)19(24)25-14)17(26-18(23)10(2)12(4)21)20(5)13(9)6-7-15(20)22/h6-7,9,12-14,16-17,21H,2-3,8H2,1,4-5H3/t9-,12-,13+,14-,16-,17+,20+/m1/s1.
What are the key properties of [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate has a molecular weight of 360.41 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (3R)-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 11291363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).