methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate

C25H36O9 — CID 162869643

IUPACmethyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)OC2CC(CO)CCC=C(C(=O)OC)C(OC(C)CC)C(OC(=O)C3(C)OC3C)C12
InChIInChI=1S/C25H36O9/c1-7-13(2)31-20-17(23(28)30-6)10-8-9-16(12-26)11-18-19(14(3)22(27)32-18)21(20)33-24(29)25(5)15(4)34-25/h10,13,15-16,18-21,26H,3,7-9,11-12H2,1-2,4-6H3
InChIKeyRNWVAMAILZZWBT-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.25
Rot. Bonds7

About methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate

methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 162869643) has the molecular formula C25H36O9 and a molecular weight of 480.55 g/mol. Its IUPAC name is methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
PubChem CID162869643
Molecular FormulaC25H36O9
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Namemethyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)OC2CC(CO)CCC=C(C(=O)OC)C(OC(C)CC)C(OC(=O)C3(C)OC3C)C12
InChIInChI=1S/C25H36O9/c1-7-13(2)31-20-17(23(28)30-6)10-8-9-16(12-26)11-18-19(14(3)22(27)32-18)21(20)33-24(29)25(5)15(4)34-25/h10,13,15-16,18-21,26H,3,7-9,11-12H2,1-2,4-6H3
InChIKeyRNWVAMAILZZWBT-UHFFFAOYSA-N
XLogP2.25
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate with MolForge

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Related Compounds

methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-5-[(2R)-2-methylbutanoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162906445
methyl (3aR,4R,5R,6E,10E,11aR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 146014776
methyl 5-acetyloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 74155557
methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
CID 101324825
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 95400936
methyl (1S,2S,4R,7E,9S,10S,11R)-10-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162980497
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
methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 122178697
methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
CID 122178696
methyl 10-acetyloxy-11-(2,3-dimethyloxirane-2-carbonyl)oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
CID 85041601
methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate
CID 176516672
methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162924764

Frequently Asked Questions

What is the IUPAC name of methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate (CID 162869643) is methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate is C=C1C(=O)OC2CC(CO)CCC=C(C(=O)OC)C(OC(C)CC)C(OC(=O)C3(C)OC3C)C12.
What is the InChIKey of methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is RNWVAMAILZZWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O9/c1-7-13(2)31-20-17(23(28)30-6)10-8-9-16(12-26)11-18-19(14(3)22(27)32-18)21(20)33-24(29)25(5)15(4)34-25/h10,13,15-16,18-21,26H,3,7-9,11-12H2,1-2,4-6H3.
What are the key properties of methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate?
methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 162869643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).