(3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene

C30H38 — CID 52937247

IUPAC(3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccc(CC)cc1
InChIInChI=1S/C30H38/c1-4-6-7-9-15-27-22-28-16-12-21-30(28,23(3)25-13-10-8-11-14-25)29(27)26-19-17-24(5-2)18-20-26/h8,10-11,13-14,17-20,28H,3-7,9,12,15-16,21-22H2,1-2H3/t28-,30+/m1/s1
InChIKeyNLLOOZYIABJDEK-DGPALRBDSA-N
MW398.63 g/mol
LogP8.88
Rot. Bonds9

About (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene

(3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 52937247) has the molecular formula C30H38 and a molecular weight of 398.63 g/mol. Its IUPAC name is (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID52937247
Molecular FormulaC30H38
Molecular Weight398.63 g/mol
Exact Mass398.30
IUPAC Name(3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccc(CC)cc1
InChIInChI=1S/C30H38/c1-4-6-7-9-15-27-22-28-16-12-21-30(28,23(3)25-13-10-8-11-14-25)29(27)26-19-17-24(5-2)18-20-26/h8,10-11,13-14,17-20,28H,3-7,9,12,15-16,21-22H2,1-2H3/t28-,30+/m1/s1
InChIKeyNLLOOZYIABJDEK-DGPALRBDSA-N
XLogP8.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene (CID 52937247) is (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene is C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccc(CC)cc1.
What is the InChIKey of (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is NLLOOZYIABJDEK-DGPALRBDSA-N. The full InChI is InChI=1S/C30H38/c1-4-6-7-9-15-27-22-28-16-12-21-30(28,23(3)25-13-10-8-11-14-25)29(27)26-19-17-24(5-2)18-20-26/h8,10-11,13-14,17-20,28H,3-7,9,12,15-16,21-22H2,1-2H3/t28-,30+/m1/s1.
What are the key properties of (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
(3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 398.63 g/mol, XLogP of 8.88, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-(4-ethylphenyl)-5-hexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 52937247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).