methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

C21H26O9 — CID 163036733

IUPACmethyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
SMILESC=C1CCC=C(C(=O)OC)C(O)C(OC(=O)C(C)=CC)C2C(=C)C(=O)OC2C1OO
InChIInChI=1S/C21H26O9/c1-6-10(2)19(23)28-17-14-12(4)20(24)29-18(14)16(30-26)11(3)8-7-9-13(15(17)22)21(25)27-5/h6,9,14-18,22,26H,3-4,7-8H2,1-2,5H3
InChIKeyGEAVRACREUWZDP-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.63
Rot. Bonds4

About methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate (PubChem CID 163036733) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
PubChem CID163036733
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Namemethyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
SMILESC=C1CCC=C(C(=O)OC)C(O)C(OC(=O)C(C)=CC)C2C(=C)C(=O)OC2C1OO
InChIInChI=1S/C21H26O9/c1-6-10(2)19(23)28-17-14-12(4)20(24)29-18(14)16(30-26)11(3)8-7-9-13(15(17)22)21(25)27-5/h6,9,14-18,22,26H,3-4,7-8H2,1-2,5H3
InChIKeyGEAVRACREUWZDP-UHFFFAOYSA-N
XLogP1.63
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate with MolForge

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Related Compounds

methyl 11-hydroxy-4-(2-methylbut-2-enoyloxy)-5-(2-methylbutoxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162918282
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163007925
methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
methyl (3aS,4S,6E,11S,11aS)-11-hydroxy-5-[(Z)-2-(hydroxymethyl)but-2-enoyl]oxy-3,10-dimethylidene-4-(2-methylpropanoyloxy)-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 177398347
[(3aS,4S,5R,6aR,9aR,9bR)-5-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162949595
methyl 11-hydroxy-5-[2-(hydroxymethyl)but-2-enoyloxy]-4-(2-methylbutanoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162852215
[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162958475
methyl 5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163027532
methyl 5-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-3,10-dimethylidene-4-(2-methylpropanoyloxy)-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 163004815
[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 10476333
methyl (3aR,4R,5R,6E,10E,11aS)-5-acetyloxy-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 22297497
methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 22297496

Frequently Asked Questions

What is the IUPAC name of methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate (CID 163036733) is methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate is C=C1CCC=C(C(=O)OC)C(O)C(OC(=O)C(C)=CC)C2C(=C)C(=O)OC2C1OO.
What is the InChIKey of methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate?
The InChIKey is GEAVRACREUWZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O9/c1-6-10(2)19(23)28-17-14-12(4)20(24)29-18(14)16(30-26)11(3)8-7-9-13(15(17)22)21(25)27-5/h6,9,14-18,22,26H,3-4,7-8H2,1-2,5H3.
What are the key properties of methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate?
methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 163036733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).