(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one

C16H18O2 — CID 134983332

IUPAC(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one
SMILESO=C1CC[C@@]2(O)C(CCc3ccccc3)=CC[C@H]12
InChIInChI=1S/C16H18O2/c17-15-10-11-16(18)13(8-9-14(15)16)7-6-12-4-2-1-3-5-12/h1-5,8,14,18H,6-7,9-11H2/t14-,16-/m1/s1
InChIKeyOEOIBFLZGTZYJP-GDBMZVCRSA-N
MW242.32 g/mol
LogP2.66
Rot. Bonds3

About (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one

(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one (PubChem CID 134983332) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one
PubChem CID134983332
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one
SMILESO=C1CC[C@@]2(O)C(CCc3ccccc3)=CC[C@H]12
InChIInChI=1S/C16H18O2/c17-15-10-11-16(18)13(8-9-14(15)16)7-6-12-4-2-1-3-5-12/h1-5,8,14,18H,6-7,9-11H2/t14-,16-/m1/s1
InChIKeyOEOIBFLZGTZYJP-GDBMZVCRSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

17-Phenyl-omega-trinor-PGE2
CID 5283068
17-Phenyl-18,19,20-trinor-pgd2
CID 6435438
16-phenyl tetranor Prostaglandin E1
CID 35021687
(Z)-7-[(1R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 9977440
7-[(2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 132282646
4-Ethenyl-4-hydroxy-3-methoxy-7-methyl-6-phenylbicyclo[3.2.1]oct-2-en-8-one
CID 49858770
(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959831
(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one
CID 134982596
(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
CID 134983069
(3aS,6aS)-4-(3-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
CID 134993452
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]-5-heptenoic acid
CID 3246822
(Z)-7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 5933451

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one (CID 134983332) is (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one is O=C1CC[C@@]2(O)C(CCc3ccccc3)=CC[C@H]12.
What is the InChIKey of (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one?
The InChIKey is OEOIBFLZGTZYJP-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H18O2/c17-15-10-11-16(18)13(8-9-14(15)16)7-6-12-4-2-1-3-5-12/h1-5,8,14,18H,6-7,9-11H2/t14-,16-/m1/s1.
What are the key properties of (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one?
(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one has a molecular weight of 242.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 134983332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).