(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate

C25H32O8 — CID 162891576

IUPAC(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate
SMILESC=C(CCO)C(=O)OCC(=CCO)C(=O)OC1CC(C)=CCCC(C)=CC2OC(=O)C(=C)C21
InChIInChI=1S/C25H32O8/c1-15-6-5-7-16(2)13-21(22-18(4)24(29)32-20(22)12-15)33-25(30)19(9-11-27)14-31-23(28)17(3)8-10-26/h7,9,12,20-22,26-27H,3-6,8,10-11,13-14H2,1-2H3
InChIKeyCITAWZKMWQJSFS-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.47
Rot. Bonds8

About (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate

(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate (PubChem CID 162891576) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate.

Molecular Properties

Compound Name(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate
PubChem CID162891576
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate
SMILESC=C(CCO)C(=O)OCC(=CCO)C(=O)OC1CC(C)=CCCC(C)=CC2OC(=O)C(=C)C21
InChIInChI=1S/C25H32O8/c1-15-6-5-7-16(2)13-21(22-18(4)24(29)32-20(22)12-15)33-25(30)19(9-11-27)14-31-23(28)17(3)8-10-26/h7,9,12,20-22,26-27H,3-6,8,10-11,13-14H2,1-2H3
InChIKeyCITAWZKMWQJSFS-UHFFFAOYSA-N
XLogP2.47
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-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

[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 162906042
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 10894738
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163062277
[(E)-2-[[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] 3,4-dihydroxy-2-methylidenebutanoate
CID 14543599
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(methoxymethyl)but-2-enoate
CID 11760583
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[(3aR,4R,6E,9R,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 162848252
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate
CID 163088599
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151

Frequently Asked Questions

What is the IUPAC name of (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate?
The IUPAC name of (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate (CID 162891576) is (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate.
What is the SMILES notation for (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate?
The canonical SMILES for (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate is C=C(CCO)C(=O)OCC(=CCO)C(=O)OC1CC(C)=CCCC(C)=CC2OC(=O)C(=C)C21.
What is the InChIKey of (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate?
The InChIKey is CITAWZKMWQJSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O8/c1-15-6-5-7-16(2)13-21(22-18(4)24(29)32-20(22)12-15)33-25(30)19(9-11-27)14-31-23(28)17(3)8-10-26/h7,9,12,20-22,26-27H,3-6,8,10-11,13-14H2,1-2H3.
What are the key properties of (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate?
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate has a molecular weight of 460.52 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-hydroxy-2-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]but-2-enoate is sourced from PubChem (CID 162891576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).