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

C26H30 — CID 52937353

IUPAC(3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCC)=C2c1ccccc1
InChIInChI=1S/C26H30/c1-3-4-12-23-19-24-17-11-18-26(24,20(2)21-13-7-5-8-14-21)25(23)22-15-9-6-10-16-22/h5-10,13-16,24H,2-4,11-12,17-19H2,1H3/t24-,26+/m1/s1
InChIKeyDVTVKQOHHWJCDB-RSXGOPAZSA-N
MW342.53 g/mol
LogP7.53
Rot. Bonds6

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

(3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 52937353) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID52937353
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Name(3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCC)=C2c1ccccc1
InChIInChI=1S/C26H30/c1-3-4-12-23-19-24-17-11-18-26(24,20(2)21-13-7-5-8-14-21)25(23)22-15-9-6-10-16-22/h5-10,13-16,24H,2-4,11-12,17-19H2,1H3/t24-,26+/m1/s1
InChIKeyDVTVKQOHHWJCDB-RSXGOPAZSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene (CID 52937353) is (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene is C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCC)=C2c1ccccc1.
What is the InChIKey of (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is DVTVKQOHHWJCDB-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H30/c1-3-4-12-23-19-24-17-11-18-26(24,20(2)21-13-7-5-8-14-21)25(23)22-15-9-6-10-16-22/h5-10,13-16,24H,2-4,11-12,17-19H2,1H3/t24-,26+/m1/s1.
What are the key properties of (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
(3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 342.53 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-butyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 52937353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).