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

C28H42 — CID 52937250

IUPAC(3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCCCCC
InChIInChI=1S/C28H42/c1-4-6-8-11-18-25-22-26-19-15-21-28(26,27(25)20-14-9-7-5-2)23(3)24-16-12-10-13-17-24/h10,12-13,16-17,26H,3-9,11,14-15,18-22H2,1-2H3/t26-,28+/m1/s1
InChIKeySMWCGLYZCKMBEZ-IAPPQJPRSA-N
MW378.64 g/mol
LogP9.13
Rot. Bonds12

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

(3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 52937250) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID52937250
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Name(3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
SMILESC=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCCCCC
InChIInChI=1S/C28H42/c1-4-6-8-11-18-25-22-26-19-15-21-28(26,27(25)20-14-9-7-5-2)23(3)24-16-12-10-13-17-24/h10,12-13,16-17,26H,3-9,11,14-15,18-22H2,1-2H3/t26-,28+/m1/s1
InChIKeySMWCGLYZCKMBEZ-IAPPQJPRSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene with MolForge

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Related Compounds

(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52936819
(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine
CID 155526845
(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole
CID 52937447
(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol
CID 153312876
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 52937450
4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155299048
[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 153312879
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 155535510
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 155524650
[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 175901335
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 138857911
dodecane-1-thiol;prop-1-en-2-ylbenzene
CID 157159837

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene (CID 52937250) is (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene is C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2CCCCCC.
What is the InChIKey of (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is SMWCGLYZCKMBEZ-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H42/c1-4-6-8-11-18-25-22-26-19-15-21-28(26,27(25)20-14-9-7-5-2)23(3)24-16-12-10-13-17-24/h10,12-13,16-17,26H,3-9,11,14-15,18-22H2,1-2H3/t26-,28+/m1/s1.
What are the key properties of (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene?
(3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 378.64 g/mol, XLogP of 9.13, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 52937250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).