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

C20H28O5 — CID 162969101

IUPAC[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2C/C(C)=C\C/C=C(\C)[C@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C20H28O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h8-9,12,15-18,21H,5-7,10H2,1-4H3/b11-8-,13-9+/t12-,15-,16+,17+,18+/m1/s1
InChIKeyVEHYPXYXFNEPJB-YUFAUGETSA-N
MW348.44 g/mol
LogP3.09
Rot. Bonds3

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

[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate (PubChem CID 162969101) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
PubChem CID162969101
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2C/C(C)=C\C/C=C(\C)[C@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C20H28O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h8-9,12,15-18,21H,5-7,10H2,1-4H3/b11-8-,13-9+/t12-,15-,16+,17+,18+/m1/s1
InChIKeyVEHYPXYXFNEPJB-YUFAUGETSA-N
XLogP3.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate (CID 162969101) is [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate is C=C1C(=O)O[C@@H]2C/C(C)=C\C/C=C(\C)[C@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12.
What is the InChIKey of [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The InChIKey is VEHYPXYXFNEPJB-YUFAUGETSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h8-9,12,15-18,21H,5-7,10H2,1-4H3/b11-8-,13-9+/t12-,15-,16+,17+,18+/m1/s1.
What are the key properties of [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162969101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).