4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid

C20H26O7 — CID 163031822

IUPAC4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
SMILESC=C1C(=O)OC2C=C(COC(=O)C(C)CC)CCC=C(C(=O)O)CC(O)C12
InChIInChI=1S/C20H26O7/c1-4-11(2)19(24)26-10-13-6-5-7-14(18(22)23)9-15(21)17-12(3)20(25)27-16(17)8-13/h7-8,11,15-17,21H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyKBGAPLZZEILVQG-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.16
Rot. Bonds5

About 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid

4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid (PubChem CID 163031822) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
PubChem CID163031822
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
SMILESC=C1C(=O)OC2C=C(COC(=O)C(C)CC)CCC=C(C(=O)O)CC(O)C12
InChIInChI=1S/C20H26O7/c1-4-11(2)19(24)26-10-13-6-5-7-14(18(22)23)9-15(21)17-12(3)20(25)27-16(17)8-13/h7-8,11,15-17,21H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyKBGAPLZZEILVQG-UHFFFAOYSA-N
XLogP2.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid 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

[(6Z,10Z)-10-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 22524725
(3aR,4R,6E,10E,11aR)-10-methyl-4-[(2S)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163052015
[(3aS,6Z,10E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl (2R)-2-methylbutanoate
CID 162914351
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 162863404
[(3aS,4S,6Z,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 124928787
(6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 78127191
[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014072
[(3aR,4S,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014073
[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 163048593
[6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 162900821
[(3aR,4R,5S,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 129448424

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?
The IUPAC name of 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid (CID 163031822) is 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid.
What is the SMILES notation for 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?
The canonical SMILES for 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid is C=C1C(=O)OC2C=C(COC(=O)C(C)CC)CCC=C(C(=O)O)CC(O)C12.
What is the InChIKey of 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?
The InChIKey is KBGAPLZZEILVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-4-11(2)19(24)26-10-13-6-5-7-14(18(22)23)9-15(21)17-12(3)20(25)27-16(17)8-13/h7-8,11,15-17,21H,3-6,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid?
4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid has a molecular weight of 378.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid is sourced from PubChem (CID 163031822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).