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

C19H24O6 — CID 6436290

IUPAC[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]12
InChIInChI=1S/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8-,13-7-/t14-,15+,16+,17+/m1/s1
InChIKeyMWYCMNPDBWRCKB-VRPNJRMNSA-N
MW348.40 g/mol
LogP1.88
Rot. Bonds3

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

[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate (PubChem CID 6436290) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate
PubChem CID6436290
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]12
InChIInChI=1S/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8-,13-7-/t14-,15+,16+,17+/m1/s1
InChIKeyMWYCMNPDBWRCKB-VRPNJRMNSA-N
XLogP1.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.88
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,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3aR,4S,5R,6E,10E,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R)-2-methylbutanoate
CID 162984397
[(3aR,4S,5S,6E,10E,11aS)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162995801
[(10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 5358757
[(3aS,4S,5R,6Z,10E,11aR)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162842897
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163026555
[(3aR,4R,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 14845409
methyl 5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163027532
5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropoxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
CID 162905963
(10-ethyl-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) 2-methylprop-2-enoate
CID 163043827
[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
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163048112
[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 162863404

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate?
The IUPAC name of [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate (CID 6436290) is [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate?
The canonical SMILES for [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@H]12.
What is the InChIKey of [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate?
The InChIKey is MWYCMNPDBWRCKB-VRPNJRMNSA-N. The full InChI is InChI=1S/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8-,13-7-/t14-,15+,16+,17+/m1/s1.
What are the key properties of [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate?
[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate is sourced from PubChem (CID 6436290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).