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

C22H30O5 — CID 163103485

IUPAC[(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
SMILESC=C(O)O[C@@H]1C[C@@H](C)[C@]23C=CC(=O)[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)C(C)(C)[C@H]13
InChIInChI=1S/C22H30O5/c1-8-12(2)18(25)27-19-20(5,6)17-15(26-14(4)23)11-13(3)22(17)10-9-16(24)21(19,22)7/h8-10,13,15,17,19,23H,4,11H2,1-3,5-7H3/b12-8-/t13-,15-,17+,19+,21+,22+/m1/s1
InChIKeyBDSWFNVYPZVFAO-GLLFQACQSA-N
MW374.48 g/mol
LogP4.11
Rot. Bonds4

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

[(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate (PubChem CID 163103485) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
PubChem CID163103485
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
SMILESC=C(O)O[C@@H]1C[C@@H](C)[C@]23C=CC(=O)[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)C(C)(C)[C@H]13
InChIInChI=1S/C22H30O5/c1-8-12(2)18(25)27-19-20(5,6)17-15(26-14(4)23)11-13(3)22(17)10-9-16(24)21(19,22)7/h8-10,13,15,17,19,23H,4,11H2,1-3,5-7H3/b12-8-/t13-,15-,17+,19+,21+,22+/m1/s1
InChIKeyBDSWFNVYPZVFAO-GLLFQACQSA-N
XLogP4.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-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-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate (CID 163103485) is [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate is C=C(O)O[C@@H]1C[C@@H](C)[C@]23C=CC(=O)[C@@]2(C)[C@@H](OC(=O)/C(C)=C\C)C(C)(C)[C@H]13.
What is the InChIKey of [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate?
The InChIKey is BDSWFNVYPZVFAO-GLLFQACQSA-N. The full InChI is InChI=1S/C22H30O5/c1-8-12(2)18(25)27-19-20(5,6)17-15(26-14(4)23)11-13(3)22(17)10-9-16(24)21(19,22)7/h8-10,13,15,17,19,23H,4,11H2,1-3,5-7H3/b12-8-/t13-,15-,17+,19+,21+,22+/m1/s1.
What are the key properties of [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate?
[(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163103485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).