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

C14H14O2 — CID 134993501

IUPAC(3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one
SMILESO=C1CC[C@@]2(O)C(c3ccccc3)=CC[C@H]12
InChIInChI=1S/C14H14O2/c15-13-8-9-14(16)11(6-7-12(13)14)10-4-2-1-3-5-10/h1-6,12,16H,7-9H2/t12-,14-/m1/s1
InChIKeyXAOBQFKBRPBWRF-TZMCWYRMSA-N
MW214.26 g/mol
LogP2.18
Rot. Bonds1

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

(3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one (PubChem CID 134993501) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one
PubChem CID134993501
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one
SMILESO=C1CC[C@@]2(O)C(c3ccccc3)=CC[C@H]12
InChIInChI=1S/C14H14O2/c15-13-8-9-14(16)11(6-7-12(13)14)10-4-2-1-3-5-10/h1-6,12,16H,7-9H2/t12-,14-/m1/s1
InChIKeyXAOBQFKBRPBWRF-TZMCWYRMSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

16-phenyl tetranor Prostaglandin E2
CID 5283067
4-Hydroxy-4-phenylcyclohexan-1-one
CID 583741
16-phenyl tetranor Prostaglandin E1
CID 35021687
3-Hydroxy-3-phenylcyclohexanone
CID 569816
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclopentan-1-one
CID 10726352
4-Hydroxy-4-phenylpentan-2-one
CID 12591617
7-[(2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 132282646
(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
Cambridge id 5553054
CID 2852053

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one (CID 134993501) is (3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one is O=C1CC[C@@]2(O)C(c3ccccc3)=CC[C@H]12.
What is the InChIKey of (3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one?
The InChIKey is XAOBQFKBRPBWRF-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H14O2/c15-13-8-9-14(16)11(6-7-12(13)14)10-4-2-1-3-5-10/h1-6,12,16H,7-9H2/t12-,14-/m1/s1.
What are the key properties of (3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one?
(3aS,6aS)-3a-hydroxy-4-phenyl-2,3,6,6a-tetrahydropentalen-1-one has a molecular weight of 214.26 g/mol, XLogP of 2.18, 1 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-phenyl-2,3,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 134993501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).