[(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

C20H26O7 — CID 129448424

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2/C=C(\CO)CCC=C(C=O)[C@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12
InChIInChI=1S/C20H26O7/c1-4-11(2)19(24)27-18-16-12(3)20(25)26-15(16)8-13(9-21)6-5-7-14(10-22)17(18)23/h7-8,10-11,15-18,21,23H,3-6,9H2,1-2H3/b13-8-,14-7?/t11-,15+,16+,17-,18+/m0/s1
InChIKeyKZJNKSIORXDWKH-XTBNDOESSA-N
MW378.42 g/mol
LogP1.24
Rot. Bonds5

About [(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

[(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 (PubChem CID 129448424) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129448424
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2/C=C(\CO)CCC=C(C=O)[C@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12
InChIInChI=1S/C20H26O7/c1-4-11(2)19(24)27-18-16-12(3)20(25)26-15(16)8-13(9-21)6-5-7-14(10-22)17(18)23/h7-8,10-11,15-18,21,23H,3-6,9H2,1-2H3/b13-8-,14-7?/t11-,15+,16+,17-,18+/m0/s1
InChIKeyKZJNKSIORXDWKH-XTBNDOESSA-N
XLogP1.24
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,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 with MolForge

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Related Compounds

[(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
[(3aS,4R,5S,6E,10E,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162869371
[(3aR,4R,5S,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 124928805
[(3aS,4S,5R,6E,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162869377
[(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate
CID 162891737
[6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 162900821
[(3aR,6E,10E,11aR)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 177423913
[(3aS,4R,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162937057
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162937055
[(3aR,4S,5S,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (9Z,12E)-octadeca-9,12-dienoate
CID 163091971
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2/C=C(\CO)CCC=C(C=O)[C@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is KZJNKSIORXDWKH-XTBNDOESSA-N. The full InChI is InChI=1S/C20H26O7/c1-4-11(2)19(24)27-18-16-12(3)20(25)26-15(16)8-13(9-21)6-5-7-14(10-22)17(18)23/h7-8,10-11,15-18,21,23H,3-6,9H2,1-2H3/b13-8-,14-7?/t11-,15+,16+,17-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129448424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).