[(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate

C20H32O3 — CID 162958544

IUPAC[(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@H](C)[C@]23C=C[C@@H](O)[C@]13C
InChIInChI=1S/C20H32O3/c1-12(2)11-16(22)23-17-18(4,5)14-8-7-13(3)20(14)10-9-15(21)19(17,20)6/h9-10,12-15,17,21H,7-8,11H2,1-6H3/t13-,14+,15+,17-,19+,20+/m0/s1
InChIKeyBRJUMLJGYHBEBT-PSAGRIAESA-N
MW320.47 g/mol
LogP3.95
Rot. Bonds3

About [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate

[(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate (PubChem CID 162958544) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate
PubChem CID162958544
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@H](C)[C@]23C=C[C@@H](O)[C@]13C
InChIInChI=1S/C20H32O3/c1-12(2)11-16(22)23-17-18(4,5)14-8-7-13(3)20(14)10-9-15(21)19(17,20)6/h9-10,12-15,17,21H,7-8,11H2,1-6H3/t13-,14+,15+,17-,19+,20+/m0/s1
InChIKeyBRJUMLJGYHBEBT-PSAGRIAESA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate?
The IUPAC name of [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate (CID 162958544) is [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate.
What is the SMILES notation for [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate?
The canonical SMILES for [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@H](C)[C@]23C=C[C@@H](O)[C@]13C.
What is the InChIKey of [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate?
The InChIKey is BRJUMLJGYHBEBT-PSAGRIAESA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)11-16(22)23-17-18(4,5)14-8-7-13(3)20(14)10-9-15(21)19(17,20)6/h9-10,12-15,17,21H,7-8,11H2,1-6H3/t13-,14+,15+,17-,19+,20+/m0/s1.
What are the key properties of [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate?
[(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate has a molecular weight of 320.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6S,8S,11S)-4-hydroxy-5,7,7,11-tetramethyl-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbutanoate is sourced from PubChem (CID 162958544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).