[(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate

C21H28O6 — CID 56776256

IUPAC[(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
SMILESC=C1C(=O)OC2/C=C(\C)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12
InChIInChI=1S/C21H28O6/c1-6-13(3)20(23)27-19-17-14(4)21(24)26-16(17)10-12(2)8-7-9-15(11-22)18(19)25-5/h9-11,13,16-19H,4,6-8H2,1-3,5H3/b12-10+,15-9+
InChIKeyGOSBVXYBYVZYTR-WHMVALBYSA-N
MW376.45 g/mol
LogP2.92
Rot. Bonds5

About [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate

[(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate (PubChem CID 56776256) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
PubChem CID56776256
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
SMILESC=C1C(=O)OC2/C=C(\C)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12
InChIInChI=1S/C21H28O6/c1-6-13(3)20(23)27-19-17-14(4)21(24)26-16(17)10-12(2)8-7-9-15(11-22)18(19)25-5/h9-11,13,16-19H,4,6-8H2,1-3,5H3/b12-10+,15-9+
InChIKeyGOSBVXYBYVZYTR-WHMVALBYSA-N
XLogP2.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate?
The IUPAC name of [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate (CID 56776256) is [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate.
What is the SMILES notation for [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate?
The canonical SMILES for [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate is C=C1C(=O)OC2/C=C(\C)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12.
What is the InChIKey of [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate?
The InChIKey is GOSBVXYBYVZYTR-WHMVALBYSA-N. The full InChI is InChI=1S/C21H28O6/c1-6-13(3)20(23)27-19-17-14(4)21(24)26-16(17)10-12(2)8-7-9-15(11-22)18(19)25-5/h9-11,13,16-19H,4,6-8H2,1-3,5H3/b12-10+,15-9+.
What are the key properties of [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate?
[(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate has a molecular weight of 376.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate is sourced from PubChem (CID 56776256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).