[(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C23H28O9 — CID 5384465

IUPAC[(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21
InChIInChI=1S/C23H28O9/c1-12(2)21(26)31-18-8-13(3)7-16(30-15(5)25)9-23(6,28)10-19-20(18)17(22(27)32-19)11-29-14(4)24/h7,10,16,18,28H,1,8-9,11H2,2-6H3/b13-7-,19-10+/t16-,18+,23-/m0/s1
InChIKeySBZYIOCHWBZFIG-FHIRRPESSA-N
MW448.47 g/mol
LogP2.20
Rot. Bonds5

About [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 5384465) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID5384465
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name[(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21
InChIInChI=1S/C23H28O9/c1-12(2)21(26)31-18-8-13(3)7-16(30-15(5)25)9-23(6,28)10-19-20(18)17(22(27)32-19)11-29-14(4)24/h7,10,16,18,28H,1,8-9,11H2,2-6H3/b13-7-,19-10+/t16-,18+,23-/m0/s1
InChIKeySBZYIOCHWBZFIG-FHIRRPESSA-N
XLogP2.20
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 5384465) is [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21.
What is the InChIKey of [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is SBZYIOCHWBZFIG-FHIRRPESSA-N. The full InChI is InChI=1S/C23H28O9/c1-12(2)21(26)31-18-8-13(3)7-16(30-15(5)25)9-23(6,28)10-19-20(18)17(22(27)32-19)11-29-14(4)24/h7,10,16,18,28H,1,8-9,11H2,2-6H3/b13-7-,19-10+/t16-,18+,23-/m0/s1.
What are the key properties of [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6Z,8R,10S,11E)-8-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 5384465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).