[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate

C17H20O6 — CID 163014072

IUPAC[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C=O)C[C@@H](O)[C@@H]12
InChIInChI=1S/C17H20O6/c1-10-16-14(20)6-12(8-18)4-3-5-13(9-22-11(2)19)7-15(16)23-17(10)21/h4,7-8,14-16,20H,1,3,5-6,9H2,2H3/b12-4-,13-7-/t14-,15-,16-/m1/s1
InChIKeyJUPBOGOLFJPVQW-AGEDBAGQSA-N
MW320.34 g/mol
LogP1.24
Rot. Bonds3

About [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate

[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate (PubChem CID 163014072) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
PubChem CID163014072
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C=O)C[C@@H](O)[C@@H]12
InChIInChI=1S/C17H20O6/c1-10-16-14(20)6-12(8-18)4-3-5-13(9-22-11(2)19)7-15(16)23-17(10)21/h4,7-8,14-16,20H,1,3,5-6,9H2,2H3/b12-4-,13-7-/t14-,15-,16-/m1/s1
InChIKeyJUPBOGOLFJPVQW-AGEDBAGQSA-N
XLogP1.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
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'}

Analyze [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate with MolForge

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Related Compounds

[(3aR,4S,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014073
(6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 78127191
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[(3aR,4R,6E,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 102008604
(3aR,4S,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
CID 163187604
(6E,10E)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
CID 5385073
[(3aS,4S,6Z,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 124928787
[(6Z,10Z)-10-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 22524725
[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate
CID 102064999
[10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 75012050
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
[10-(acetyloxymethyl)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylprop-2-enoate
CID 75011991

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate (CID 163014072) is [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate is C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C=O)C[C@@H](O)[C@@H]12.
What is the InChIKey of [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate?
The InChIKey is JUPBOGOLFJPVQW-AGEDBAGQSA-N. The full InChI is InChI=1S/C17H20O6/c1-10-16-14(20)6-12(8-18)4-3-5-13(9-22-11(2)19)7-15(16)23-17(10)21/h4,7-8,14-16,20H,1,3,5-6,9H2,2H3/b12-4-,13-7-/t14-,15-,16-/m1/s1.
What are the key properties of [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate?
[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate has a molecular weight of 320.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate is sourced from PubChem (CID 163014072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).