[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate

C20H28O6 — CID 71592163

IUPAC[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C/C(CO)=C\C[C@@H](O)/C=C(/C)[C@H]2OC(=O)[C@H](C)[C@@H]21
InChIInChI=1S/C20H28O6/c1-5-11(2)19(23)25-16-9-14(10-21)6-7-15(22)8-12(3)18-17(16)13(4)20(24)26-18/h5-6,8,13,15-18,21-22H,7,9-10H2,1-4H3/b11-5+,12-8-,14-6+/t13-,15-,16-,17-,18-/m1/s1
InChIKeyLSUBJHWCFGWJRL-SIBBIONKSA-N
MW364.44 g/mol
LogP2.06
Rot. Bonds3

About [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate

[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 71592163) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID71592163
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C/C(CO)=C\C[C@@H](O)/C=C(/C)[C@H]2OC(=O)[C@H](C)[C@@H]21
InChIInChI=1S/C20H28O6/c1-5-11(2)19(23)25-16-9-14(10-21)6-7-15(22)8-12(3)18-17(16)13(4)20(24)26-18/h5-6,8,13,15-18,21-22H,7,9-10H2,1-4H3/b11-5+,12-8-,14-6+/t13-,15-,16-,17-,18-/m1/s1
InChIKeyLSUBJHWCFGWJRL-SIBBIONKSA-N
XLogP2.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate (CID 71592163) is [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C/C(CO)=C\C[C@@H](O)/C=C(/C)[C@H]2OC(=O)[C@H](C)[C@@H]21.
What is the InChIKey of [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate?
The InChIKey is LSUBJHWCFGWJRL-SIBBIONKSA-N. The full InChI is InChI=1S/C20H28O6/c1-5-11(2)19(23)25-16-9-14(10-21)6-7-15(22)8-12(3)18-17(16)13(4)20(24)26-18/h5-6,8,13,15-18,21-22H,7,9-10H2,1-4H3/b11-5+,12-8-,14-6+/t13-,15-,16-,17-,18-/m1/s1.
What are the key properties of [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate?
[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 71592163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).