[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate

C20H30O4 — CID 162896404

IUPAC[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate
SMILESCC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)[C@H](O)C[C@@H](OC(=O)CC(C)C)C3(C)C
InChIInChI=1S/C20H30O4/c1-10(2)7-15(23)24-14-9-13(22)20(6)16-11(3)8-12(21)17(20)18(16)19(14,4)5/h8,10,13-14,16-18,22H,7,9H2,1-6H3/t13-,14-,16+,17-,18+,20-/m1/s1
InChIKeyUGKBIZLCLHQSKU-QQIJDRRGSA-N
MW334.46 g/mol
LogP3.13
Rot. Bonds3

About [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate

[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate (PubChem CID 162896404) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate
PubChem CID162896404
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate
SMILESCC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)[C@H](O)C[C@@H](OC(=O)CC(C)C)C3(C)C
InChIInChI=1S/C20H30O4/c1-10(2)7-15(23)24-14-9-13(22)20(6)16-11(3)8-12(21)17(20)18(16)19(14,4)5/h8,10,13-14,16-18,22H,7,9H2,1-6H3/t13-,14-,16+,17-,18+,20-/m1/s1
InChIKeyUGKBIZLCLHQSKU-QQIJDRRGSA-N
XLogP3.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate?
The IUPAC name of [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate (CID 162896404) is [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate.
What is the SMILES notation for [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate?
The canonical SMILES for [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate is CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)[C@H](O)C[C@@H](OC(=O)CC(C)C)C3(C)C.
What is the InChIKey of [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate?
The InChIKey is UGKBIZLCLHQSKU-QQIJDRRGSA-N. The full InChI is InChI=1S/C20H30O4/c1-10(2)7-15(23)24-14-9-13(22)20(6)16-11(3)8-12(21)17(20)18(16)19(14,4)5/h8,10,13-14,16-18,22H,7,9H2,1-6H3/t13-,14-,16+,17-,18+,20-/m1/s1.
What are the key properties of [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate?
[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate has a molecular weight of 334.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate is sourced from PubChem (CID 162896404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).