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

C30H36O2 — CID 52937450

IUPAC[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C30H36O2/c1-4-5-6-9-18-26-21-27-28(32-23(3)31)19-20-30(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
InChIKeyIMHADFPYWUQVQI-XEVVZDEMSA-N
MW428.62 g/mol
LogP7.86
Rot. Bonds9

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

[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate (PubChem CID 52937450) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
PubChem CID52937450
Molecular FormulaC30H36O2
Molecular Weight428.62 g/mol
Exact Mass428.27
IUPAC Name[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C30H36O2/c1-4-5-6-9-18-26-21-27-28(32-23(3)31)19-20-30(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
InChIKeyIMHADFPYWUQVQI-XEVVZDEMSA-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 [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate?
The IUPAC name of [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate (CID 52937450) is [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate.
What is the SMILES notation for [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate?
The canonical SMILES for [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate is C=C(c1ccccc1)[C@@]12CC[C@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate?
The InChIKey is IMHADFPYWUQVQI-XEVVZDEMSA-N. The full InChI is InChI=1S/C30H36O2/c1-4-5-6-9-18-26-21-27-28(32-23(3)31)19-20-30(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 [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate?
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-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 [(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate is sourced from PubChem (CID 52937450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).