methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

C22H26O8 — CID 162973479

IUPACmethyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26O8/c1-11(2)20(24)30-19-17-13(4)21(25)29-16(17)10-12(3)8-7-9-15(22(26)27-6)18(19)28-14(5)23/h9-10,16-19H,1,4,7-8H2,2-3,5-6H3/b12-10+,15-9+/t16-,17+,18+,19+/m1/s1
InChIKeyXBBLLENRTSUTSP-PEGIKPHUSA-N
MW418.44 g/mol
LogP2.34
Rot. Bonds4

About methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 162973479) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
PubChem CID162973479
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Namemethyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26O8/c1-11(2)20(24)30-19-17-13(4)21(25)29-16(17)10-12(3)8-7-9-15(22(26)27-6)18(19)28-14(5)23/h9-10,16-19H,1,4,7-8H2,2-3,5-6H3/b12-10+,15-9+/t16-,17+,18+,19+/m1/s1
InChIKeyXBBLLENRTSUTSP-PEGIKPHUSA-N
XLogP2.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
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 methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate with MolForge

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Related Compounds

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CID 24970924
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
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methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-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 44409570

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (CID 162973479) is methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is XBBLLENRTSUTSP-PEGIKPHUSA-N. The full InChI is InChI=1S/C22H26O8/c1-11(2)20(24)30-19-17-13(4)21(25)29-16(17)10-12(3)8-7-9-15(22(26)27-6)18(19)28-14(5)23/h9-10,16-19H,1,4,7-8H2,2-3,5-6H3/b12-10+,15-9+/t16-,17+,18+,19+/m1/s1.
What are the key properties of methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 162973479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).