[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate

C25H36O6 — CID 643645

IUPAC[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O
InChIInChI=1S/C25H36O6/c1-18(2)16-22(28)31-21-10-14-24(5,12-7-11-23(3,4)29)13-8-19(17-26)20(27)9-15-25(21,6)30/h7-11,14-16,21,26,29-30H,12-13,17H2,1-6H3/b11-7+,14-10+,15-9+,19-8-/t21-,24+,25-/m1/s1
InChIKeyBFHUVBRMXMQPJH-KFKQBPMQSA-N
MW432.56 g/mol
LogP3.34
Rot. Bonds6

About [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate

[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate (PubChem CID 643645) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
PubChem CID643645
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O
InChIInChI=1S/C25H36O6/c1-18(2)16-22(28)31-21-10-14-24(5,12-7-11-23(3,4)29)13-8-19(17-26)20(27)9-15-25(21,6)30/h7-11,14-16,21,26,29-30H,12-13,17H2,1-6H3/b11-7+,14-10+,15-9+,19-8-/t21-,24+,25-/m1/s1
InChIKeyBFHUVBRMXMQPJH-KFKQBPMQSA-N
XLogP3.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.34
H-Bond Donors ≤ 53
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 [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate (CID 643645) is [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O.
What is the InChIKey of [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate?
The InChIKey is BFHUVBRMXMQPJH-KFKQBPMQSA-N. The full InChI is InChI=1S/C25H36O6/c1-18(2)16-22(28)31-21-10-14-24(5,12-7-11-23(3,4)29)13-8-19(17-26)20(27)9-15-25(21,6)30/h7-11,14-16,21,26,29-30H,12-13,17H2,1-6H3/b11-7+,14-10+,15-9+,19-8-/t21-,24+,25-/m1/s1.
What are the key properties of [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate?
[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 643645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).