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

C14H13FO2 — CID 134983069

IUPAC(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
SMILESO=C1CC[C@@]2(O)C(c3ccc(F)cc3)=CC[C@H]12
InChIInChI=1S/C14H13FO2/c15-10-3-1-9(2-4-10)11-5-6-12-13(16)7-8-14(11,12)17/h1-5,12,17H,6-8H2/t12-,14-/m1/s1
InChIKeyMCFBGVXYKMCMIP-TZMCWYRMSA-N
MW232.25 g/mol
LogP2.32
Rot. Bonds1

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

(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one (PubChem CID 134983069) has the molecular formula C14H13FO2 and a molecular weight of 232.25 g/mol. Its IUPAC name is (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
PubChem CID134983069
Molecular FormulaC14H13FO2
Molecular Weight232.25 g/mol
Exact Mass232.09
IUPAC Name(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
SMILESO=C1CC[C@@]2(O)C(c3ccc(F)cc3)=CC[C@H]12
InChIInChI=1S/C14H13FO2/c15-10-3-1-9(2-4-10)11-5-6-12-13(16)7-8-14(11,12)17/h1-5,12,17H,6-8H2/t12-,14-/m1/s1
InChIKeyMCFBGVXYKMCMIP-TZMCWYRMSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5,5-Trifluoro-4-hydroxy-4-phenylpentan-2-one
CID 2853535
4-(4-Fluorophenyl)-4-hydroxycyclohexan-1-one
CID 22395364
(2S)-2-(4-fluorophenyl)-2-hydroxycyclopentan-1-one
CID 71467387
(4R)-5,5,5-trifluoro-4-hydroxy-4-phenylpentan-2-one
CID 744418
4-Hydroxy-4-phenylpentan-2-one
CID 12591617
6,6,6-Trifluoro-5-hydroxy-5-phenylhexan-3-one
CID 2851817
4-(3-Fluorophenyl)-4-hydroxycyclohexan-1-one
CID 65917734
(5R)-6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one
CID 684565
(4S)-5,5,5-trifluoro-4-hydroxy-4-phenylpentan-2-one
CID 744419
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]cyclopentan-1-one
CID 71485200
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one (CID 134983069) is (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one is O=C1CC[C@@]2(O)C(c3ccc(F)cc3)=CC[C@H]12.
What is the InChIKey of (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one?
The InChIKey is MCFBGVXYKMCMIP-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H13FO2/c15-10-3-1-9(2-4-10)11-5-6-12-13(16)7-8-14(11,12)17/h1-5,12,17H,6-8H2/t12-,14-/m1/s1.
What are the key properties of (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one?
(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one has a molecular weight of 232.25 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 134983069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).