[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate

C25H34O6 — CID 86287607

IUPAC[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1=C(C)[C@H](O)C/C(=C(/C)C(CC=C(C)C)OC(=O)/C(C)=C\C)C1=O
InChIInChI=1S/C25H34O6/c1-9-15(5)24(28)30-21(12-11-14(3)4)17(7)19-13-20(26)18(8)23(22(19)27)31-25(29)16(6)10-2/h9-11,20-21,26H,12-13H2,1-8H3/b15-9-,16-10-,19-17+/t20-,21?/m1/s1
InChIKeyREHFFKHCGCXUQM-CMUBRYOGSA-N
MW430.54 g/mol
LogP4.65
Rot. Bonds7

About [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate

[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 86287607) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID86287607
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1=C(C)[C@H](O)C/C(=C(/C)C(CC=C(C)C)OC(=O)/C(C)=C\C)C1=O
InChIInChI=1S/C25H34O6/c1-9-15(5)24(28)30-21(12-11-14(3)4)17(7)19-13-20(26)18(8)23(22(19)27)31-25(29)16(6)10-2/h9-11,20-21,26H,12-13H2,1-8H3/b15-9-,16-10-,19-17+/t20-,21?/m1/s1
InChIKeyREHFFKHCGCXUQM-CMUBRYOGSA-N
XLogP4.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate (CID 86287607) is [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1=C(C)[C@H](O)C/C(=C(/C)C(CC=C(C)C)OC(=O)/C(C)=C\C)C1=O.
What is the InChIKey of [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is REHFFKHCGCXUQM-CMUBRYOGSA-N. The full InChI is InChI=1S/C25H34O6/c1-9-15(5)24(28)30-21(12-11-14(3)4)17(7)19-13-20(26)18(8)23(22(19)27)31-25(29)16(6)10-2/h9-11,20-21,26H,12-13H2,1-8H3/b15-9-,16-10-,19-17+/t20-,21?/m1/s1.
What are the key properties of [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate?
[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 430.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 86287607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).