[(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate

C20H28O4 — CID 163185087

IUPAC[(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@@H]2[C@H](O)C[C@@H](C)[C@@]23C=CC(=O)[C@@]13C
InChIInChI=1S/C20H28O4/c1-7-11(2)16(23)24-17-18(4,5)15-13(21)10-12(3)20(15)9-8-14(22)19(17,20)6/h7-9,12-13,15,17,21H,10H2,1-6H3/b11-7+/t12-,13-,15+,17+,19+,20+/m1/s1
InChIKeyGGMZSZPEXMFREO-OHBPTMEWSA-N
MW332.44 g/mol
LogP3.05
Rot. Bonds2

About [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate

[(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate (PubChem CID 163185087) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
PubChem CID163185087
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@@H]2[C@H](O)C[C@@H](C)[C@@]23C=CC(=O)[C@@]13C
InChIInChI=1S/C20H28O4/c1-7-11(2)16(23)24-17-18(4,5)15-13(21)10-12(3)20(15)9-8-14(22)19(17,20)6/h7-9,12-13,15,17,21H,10H2,1-6H3/b11-7+/t12-,13-,15+,17+,19+,20+/m1/s1
InChIKeyGGMZSZPEXMFREO-OHBPTMEWSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate (CID 163185087) is [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@@H]2[C@H](O)C[C@@H](C)[C@@]23C=CC(=O)[C@@]13C.
What is the InChIKey of [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is GGMZSZPEXMFREO-OHBPTMEWSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-11(2)16(23)24-17-18(4,5)15-13(21)10-12(3)20(15)9-8-14(22)19(17,20)6/h7-9,12-13,15,17,21H,10H2,1-6H3/b11-7+/t12-,13-,15+,17+,19+,20+/m1/s1.
What are the key properties of [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate?
[(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S,8R,9R,11R)-9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163185087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).