[(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate

C22H32O6 — CID 144993692

IUPAC[(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate
SMILESC/C=C(/C)[C@H]1C/C=C(/C)[C@@H](O)[C@H](OC(=O)CC(C)C)C(=O)C/C=C(/C)C(=O)O1
InChIInChI=1S/C22H32O6/c1-7-14(4)18-11-9-15(5)20(25)21(28-19(24)12-13(2)3)17(23)10-8-16(6)22(26)27-18/h7-9,13,18,20-21,25H,10-12H2,1-6H3/b14-7-,15-9-,16-8-/t18-,20-,21-/m1/s1
InChIKeyMWIOGDLEOXIEIS-SAOPTEGRSA-N
MW392.49 g/mol
LogP3.44
Rot. Bonds4

About [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate

[(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate (PubChem CID 144993692) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate
PubChem CID144993692
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate
SMILESC/C=C(/C)[C@H]1C/C=C(/C)[C@@H](O)[C@H](OC(=O)CC(C)C)C(=O)C/C=C(/C)C(=O)O1
InChIInChI=1S/C22H32O6/c1-7-14(4)18-11-9-15(5)20(25)21(28-19(24)12-13(2)3)17(23)10-8-16(6)22(26)27-18/h7-9,13,18,20-21,25H,10-12H2,1-6H3/b14-7-,15-9-,16-8-/t18-,20-,21-/m1/s1
InChIKeyMWIOGDLEOXIEIS-SAOPTEGRSA-N
XLogP3.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate?
The IUPAC name of [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate (CID 144993692) is [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate.
What is the SMILES notation for [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate?
The canonical SMILES for [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate is C/C=C(/C)[C@H]1C/C=C(/C)[C@@H](O)[C@H](OC(=O)CC(C)C)C(=O)C/C=C(/C)C(=O)O1.
What is the InChIKey of [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate?
The InChIKey is MWIOGDLEOXIEIS-SAOPTEGRSA-N. The full InChI is InChI=1S/C22H32O6/c1-7-14(4)18-11-9-15(5)20(25)21(28-19(24)12-13(2)3)17(23)10-8-16(6)22(26)27-18/h7-9,13,18,20-21,25H,10-12H2,1-6H3/b14-7-,15-9-,16-8-/t18-,20-,21-/m1/s1.
What are the key properties of [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate?
[(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate has a molecular weight of 392.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate is sourced from PubChem (CID 144993692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).