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

C22H22 — CID 52937352

IUPAC(3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccccc1)[C@@]12CCC[C@@H]1CC=C2c1ccccc1
InChIInChI=1S/C22H22/c1-17(18-9-4-2-5-10-18)22-16-8-13-20(22)14-15-21(22)19-11-6-3-7-12-19/h2-7,9-12,15,20H,1,8,13-14,16H2/t20-,22+/m1/s1
InChIKeyFRBVMKMMCCWGRZ-IRLDBZIGSA-N
MW286.42 g/mol
LogP5.97
Rot. Bonds3

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

(3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 52937352) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID52937352
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name(3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccccc1)[C@@]12CCC[C@@H]1CC=C2c1ccccc1
InChIInChI=1S/C22H22/c1-17(18-9-4-2-5-10-18)22-16-8-13-20(22)14-15-21(22)19-11-6-3-7-12-19/h2-7,9-12,15,20H,1,8,13-14,16H2/t20-,22+/m1/s1
InChIKeyFRBVMKMMCCWGRZ-IRLDBZIGSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene (CID 52937352) is (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene is C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC=C2c1ccccc1.
What is the InChIKey of (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is FRBVMKMMCCWGRZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H22/c1-17(18-9-4-2-5-10-18)22-16-8-13-20(22)14-15-21(22)19-11-6-3-7-12-19/h2-7,9-12,15,20H,1,8,13-14,16H2/t20-,22+/m1/s1.
What are the key properties of (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
(3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 286.42 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 52937352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).