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

C20H26O6 — CID 162947963

IUPAC[(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(/C=O)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C20H26O6/c1-5-11(2)19(23)25-17-9-14(10-21)6-7-15(22)12(3)8-16-18(17)13(4)20(24)26-16/h6,8,10-11,15-18,22H,4-5,7,9H2,1-3H3/b12-8-,14-6+/t11-,15+,16+,17-,18+/m1/s1
InChIKeyVHJHOLGPLWDVRH-OEUJISDXSA-N
MW362.42 g/mol
LogP2.27
Rot. Bonds4

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

[(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate (PubChem CID 162947963) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
PubChem CID162947963
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(/C=O)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C20H26O6/c1-5-11(2)19(23)25-17-9-14(10-21)6-7-15(22)12(3)8-16-18(17)13(4)20(24)26-16/h6,8,10-11,15-18,22H,4-5,7,9H2,1-3H3/b12-8-,14-6+/t11-,15+,16+,17-,18+/m1/s1
InChIKeyVHJHOLGPLWDVRH-OEUJISDXSA-N
XLogP2.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.27
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,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate (CID 162947963) is [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate is C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(/C=O)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12.
What is the InChIKey of [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The InChIKey is VHJHOLGPLWDVRH-OEUJISDXSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-11(2)19(23)25-17-9-14(10-21)6-7-15(22)12(3)8-16-18(17)13(4)20(24)26-16/h6,8,10-11,15-18,22H,4-5,7,9H2,1-3H3/b12-8-,14-6+/t11-,15+,16+,17-,18+/m1/s1.
What are the key properties of [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
[(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate has a molecular weight of 362.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6E,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162947963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).