(3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene

C29H36 — CID 52937037

IUPAC(3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccc(C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36/c1-4-5-6-8-14-26-21-27-15-11-20-29(27,28(26)25-12-9-7-10-13-25)23(3)24-18-16-22(2)17-19-24/h7,9-10,12-13,16-19,27H,3-6,8,11,14-15,20-21H2,1-2H3/t27-,29+/m1/s1
InChIKeyFYEYHWGWDCIOKG-PXJZQJOASA-N
MW384.61 g/mol
LogP8.62
Rot. Bonds8

About (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene

(3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 52937037) has the molecular formula C29H36 and a molecular weight of 384.61 g/mol. Its IUPAC name is (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID52937037
Molecular FormulaC29H36
Molecular Weight384.61 g/mol
Exact Mass384.28
IUPAC Name(3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccc(C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36/c1-4-5-6-8-14-26-21-27-15-11-20-29(27,28(26)25-12-9-7-10-13-25)23(3)24-18-16-22(2)17-19-24/h7,9-10,12-13,16-19,27H,3-6,8,11,14-15,20-21H2,1-2H3/t27-,29+/m1/s1
InChIKeyFYEYHWGWDCIOKG-PXJZQJOASA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 58.62
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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Related Compounds

CID 13065
CID 13065
CID 80715
CID 80715
CID 74681
CID 74681
CID 86895
CID 86895
CID 19793
CID 19793
CID 521817
CID 521817
CID 20735
CID 20735
CID 10854
CID 10854
CID 23503
CID 23503
CID 576378
CID 576378
CID 274386
CID 274386
CID 74195
CID 74195

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene (CID 52937037) is (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene is C=C(c1ccc(C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is FYEYHWGWDCIOKG-PXJZQJOASA-N. The full InChI is InChI=1S/C29H36/c1-4-5-6-8-14-26-21-27-15-11-20-29(27,28(26)25-12-9-7-10-13-25)23(3)24-18-16-22(2)17-19-24/h7,9-10,12-13,16-19,27H,3-6,8,11,14-15,20-21H2,1-2H3/t27-,29+/m1/s1.
What are the key properties of (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
(3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 384.61 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-hexyl-6a-[1-(4-methylphenyl)ethenyl]-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 52937037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).