[(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate

C23H32O3 — CID 162393446

IUPAC[(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate
SMILESCC(C)/C=C/Cc1ccc(C(=O)O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O)cc1
InChIInChI=1S/C23H32O3/c1-15(2)7-6-8-16-9-11-17(12-10-16)21(24)26-20-14-18-13-19(22(18,3)4)23(20,5)25/h6-7,9-12,15,18-20,25H,8,13-14H2,1-5H3/b7-6+/t18-,19-,20+,23-/m0/s1
InChIKeyUPZFWCSYTAOLBB-DYCRDSNZSA-N
MW356.51 g/mol
LogP4.78
Rot. Bonds5

About [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate

[(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate (PubChem CID 162393446) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate
PubChem CID162393446
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name[(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate
SMILESCC(C)/C=C/Cc1ccc(C(=O)O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O)cc1
InChIInChI=1S/C23H32O3/c1-15(2)7-6-8-16-9-11-17(12-10-16)21(24)26-20-14-18-13-19(22(18,3)4)23(20,5)25/h6-7,9-12,15,18-20,25H,8,13-14H2,1-5H3/b7-6+/t18-,19-,20+,23-/m0/s1
InChIKeyUPZFWCSYTAOLBB-DYCRDSNZSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate?
The IUPAC name of [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate (CID 162393446) is [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate.
What is the SMILES notation for [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate?
The canonical SMILES for [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate is CC(C)/C=C/Cc1ccc(C(=O)O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O)cc1.
What is the InChIKey of [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate?
The InChIKey is UPZFWCSYTAOLBB-DYCRDSNZSA-N. The full InChI is InChI=1S/C23H32O3/c1-15(2)7-6-8-16-9-11-17(12-10-16)21(24)26-20-14-18-13-19(22(18,3)4)23(20,5)25/h6-7,9-12,15,18-20,25H,8,13-14H2,1-5H3/b7-6+/t18-,19-,20+,23-/m0/s1.
What are the key properties of [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate?
[(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate has a molecular weight of 356.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-[(E)-4-methylpent-2-enyl]benzoate is sourced from PubChem (CID 162393446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).