[(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

C19H24O6 — CID 162842897

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C=O)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C19H24O6/c1-10(2)18(22)25-17-15-12(4)19(23)24-14(15)8-11(3)6-5-7-13(9-20)16(17)21/h7-10,14-17,21H,4-6H2,1-3H3/b11-8+,13-7+/t14-,15+,16-,17+/m1/s1
InChIKeyYAVQKFOMLWQFEM-QPJGEGKNSA-N
MW348.40 g/mol
LogP1.88
Rot. Bonds3

About [(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

[(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 (PubChem CID 162842897) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162842897
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C=O)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C19H24O6/c1-10(2)18(22)25-17-15-12(4)19(23)24-14(15)8-11(3)6-5-7-13(9-20)16(17)21/h7-10,14-17,21H,4-6H2,1-3H3/b11-8+,13-7+/t14-,15+,16-,17+/m1/s1
InChIKeyYAVQKFOMLWQFEM-QPJGEGKNSA-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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropoxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
CID 162905963
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
[(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,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
[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 163048593
[(3aR,4R,5S,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 129448424
[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162958475
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163048112

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C=O)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is YAVQKFOMLWQFEM-QPJGEGKNSA-N. The full InChI is InChI=1S/C19H24O6/c1-10(2)18(22)25-17-15-12(4)19(23)24-14(15)8-11(3)6-5-7-13(9-20)16(17)21/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 [(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?
[(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 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 [(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 is sourced from PubChem (CID 162842897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).