[(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C19H22O5 — CID 127050886

IUPAC[(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C=O)=C\CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
InChIInChI=1S/C19H22O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h7-8,10,15-17H,1,4-6,9H2,2-3H3/b12-8+,14-7+/t15-,16+,17+/m1/s1
InChIKeyALBLKGCDLVWTRM-LJPDDJSPSA-N
MW330.38 g/mol
LogP2.83
Rot. Bonds3

About [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 127050886) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID127050886
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name[(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C=O)=C\CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
InChIInChI=1S/C19H22O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h7-8,10,15-17H,1,4-6,9H2,2-3H3/b12-8+,14-7+/t15-,16+,17+/m1/s1
InChIKeyALBLKGCDLVWTRM-LJPDDJSPSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 127050886) is [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C/C(C=O)=C\CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12.
What is the InChIKey of [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is ALBLKGCDLVWTRM-LJPDDJSPSA-N. The full InChI is InChI=1S/C19H22O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h7-8,10,15-17H,1,4-6,9H2,2-3H3/b12-8+,14-7+/t15-,16+,17+/m1/s1.
What are the key properties of [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 127050886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).