[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone

C27H32O2 — CID 153312869

IUPAC[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(C(=O)c3ccccc3)CC[C@@H](O)C2C1
InChIInChI=1S/C27H32O2/c1-2-3-4-7-16-22-19-23-24(28)17-18-27(23,25(22)20-12-8-5-9-13-20)26(29)21-14-10-6-11-15-21/h5-6,8-15,23-24,28H,2-4,7,16-19H2,1H3/t23?,24-,27+/m1/s1
InChIKeyODIJZAZIXNTRNZ-PSDCZXIKSA-N
MW388.55 g/mol
LogP6.45
Rot. Bonds8

About [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone

[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone (PubChem CID 153312869) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
PubChem CID153312869
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(C(=O)c3ccccc3)CC[C@@H](O)C2C1
InChIInChI=1S/C27H32O2/c1-2-3-4-7-16-22-19-23-24(28)17-18-27(23,25(22)20-12-8-5-9-13-20)26(29)21-14-10-6-11-15-21/h5-6,8-15,23-24,28H,2-4,7,16-19H2,1H3/t23?,24-,27+/m1/s1
InChIKeyODIJZAZIXNTRNZ-PSDCZXIKSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone?
The IUPAC name of [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone (CID 153312869) is [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone.
What is the SMILES notation for [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone?
The canonical SMILES for [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone is CCCCCCC1=C(c2ccccc2)[C@]2(C(=O)c3ccccc3)CC[C@@H](O)C2C1.
What is the InChIKey of [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone?
The InChIKey is ODIJZAZIXNTRNZ-PSDCZXIKSA-N. The full InChI is InChI=1S/C27H32O2/c1-2-3-4-7-16-22-19-23-24(28)17-18-27(23,25(22)20-12-8-5-9-13-20)26(29)21-14-10-6-11-15-21/h5-6,8-15,23-24,28H,2-4,7,16-19H2,1H3/t23?,24-,27+/m1/s1.
What are the key properties of [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone?
[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone has a molecular weight of 388.55 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone is sourced from PubChem (CID 153312869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).