[(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] (E)-2-methylbut-2-enoate

C24H30O9 — CID 162898605

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] (E)-2-methylbut-2-enoate
SMILESC/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
InChIInChI=1S/C24H30O9/c1-7-14(3)22(27)32-19-9-13(2)8-17(31-16(5)26)10-24(6,29)11-20-21(19)18(23(28)33-20)12-30-15(4)25/h7-8,11,17,19,29H,9-10,12H2,1-6H3/b13-8-,14-7+,20-11+/t17-,19+,24-/m0/s1
InChIKeyWJLVBNZNHMFQIQ-WZFLMHRNSA-N
MW462.50 g/mol
LogP2.59
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] (E)-2-methylbut-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] (E)-2-methylbut-2-enoate (PubChem CID 162898605) has the molecular formula C24H30O9 and a molecular weight of 462.50 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] (E)-2-methylbut-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] (E)-2-methylbut-2-enoate
PubChem CID162898605
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
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] (E)-2-methylbut-2-enoate
SMILESC/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
InChIInChI=1S/C24H30O9/c1-7-14(3)22(27)32-19-9-13(2)8-17(31-16(5)26)10-24(6,29)11-20-21(19)18(23(28)33-20)12-30-15(4)25/h7-8,11,17,19,29H,9-10,12H2,1-6H3/b13-8-,14-7+,20-11+/t17-,19+,24-/m0/s1
InChIKeyWJLVBNZNHMFQIQ-WZFLMHRNSA-N
XLogP2.59
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.59
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] (E)-2-methylbut-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] (E)-2-methylbut-2-enoate (CID 162898605) 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] (E)-2-methylbut-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] (E)-2-methylbut-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] (E)-2-methylbut-2-enoate is C/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] (E)-2-methylbut-2-enoate?
The InChIKey is WJLVBNZNHMFQIQ-WZFLMHRNSA-N. The full InChI is InChI=1S/C24H30O9/c1-7-14(3)22(27)32-19-9-13(2)8-17(31-16(5)26)10-24(6,29)11-20-21(19)18(23(28)33-20)12-30-15(4)25/h7-8,11,17,19,29H,9-10,12H2,1-6H3/b13-8-,14-7+,20-11+/t17-,19+,24-/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] (E)-2-methylbut-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] (E)-2-methylbut-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 2.59, 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] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162898605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).