[(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate

C30H36O2 — CID 52937452

IUPAC[(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
SMILESC=C(c1ccccc1)[C@@]12C[C@H](OC(C)=O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C30H36O2/c1-4-5-6-9-18-26-19-27-20-28(32-23(3)31)21-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3/t27-,28+,30-/m0/s1
InChIKeyQULCFEHAJUKZHR-LXQNXJGFSA-N
MW428.62 g/mol
LogP7.86
Rot. Bonds9

About [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate

[(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate (PubChem CID 52937452) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
PubChem CID52937452
Molecular FormulaC30H36O2
Molecular Weight428.62 g/mol
Exact Mass428.27
IUPAC Name[(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
SMILESC=C(c1ccccc1)[C@@]12C[C@H](OC(C)=O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C30H36O2/c1-4-5-6-9-18-26-19-27-20-28(32-23(3)31)21-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3/t27-,28+,30-/m0/s1
InChIKeyQULCFEHAJUKZHR-LXQNXJGFSA-N
XLogP7.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate?
The IUPAC name of [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate (CID 52937452) is [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate.
What is the SMILES notation for [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate?
The canonical SMILES for [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate is C=C(c1ccccc1)[C@@]12C[C@H](OC(C)=O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate?
The InChIKey is QULCFEHAJUKZHR-LXQNXJGFSA-N. The full InChI is InChI=1S/C30H36O2/c1-4-5-6-9-18-26-19-27-20-28(32-23(3)31)21-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3/t27-,28+,30-/m0/s1.
What are the key properties of [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate?
[(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate has a molecular weight of 428.62 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate is sourced from PubChem (CID 52937452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).