(4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one

C14H14O2 — CID 10822521

IUPAC(4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one
SMILESO=C1C=C2OCC[C@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C14H14O2/c15-11-8-13-12(6-7-16-14(13)9-11)10-4-2-1-3-5-10/h1-5,9,12-13H,6-8H2/t12-,13+/m1/s1
InChIKeyLUESLFNJIHQISC-OLZOCXBDSA-N
MW214.26 g/mol
LogP2.66
Rot. Bonds1

About (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one

(4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one (PubChem CID 10822521) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one.

Molecular Properties

Compound Name(4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one
PubChem CID10822521
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one
SMILESO=C1C=C2OCC[C@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C14H14O2/c15-11-8-13-12(6-7-16-14(13)9-11)10-4-2-1-3-5-10/h1-5,9,12-13H,6-8H2/t12-,13+/m1/s1
InChIKeyLUESLFNJIHQISC-OLZOCXBDSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-3,4-diphenyloxan-2-one
CID 102139812
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
(4R,4aR,5S)-4-methyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one
CID 10680866
4,5-diphenylcyclohex-2-en-1-one
CID 12617897
(3aR,6S,6aS)-6-phenyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 11252672
(1R,8S)-1-phenyl-2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione
CID 54515458
4-phenyl-1,3-dioxan-2-one
CID 14661659
(6S,7S)-6-phenyltricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 11841590
3-phenyloxolane-2-carboxylic acid
CID 122200609
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
3,4-diphenylcycloheptan-1-one;ethane
CID 123156806
(4R,5R)-5-methyl-4-phenyloxan-2-one
CID 10607707

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one?
The IUPAC name of (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one (CID 10822521) is (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one.
What is the SMILES notation for (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one?
The canonical SMILES for (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one is O=C1C=C2OCC[C@H](c3ccccc3)[C@@H]2C1.
What is the InChIKey of (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one?
The InChIKey is LUESLFNJIHQISC-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H14O2/c15-11-8-13-12(6-7-16-14(13)9-11)10-4-2-1-3-5-10/h1-5,9,12-13H,6-8H2/t12-,13+/m1/s1.
What are the key properties of (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one?
(4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one has a molecular weight of 214.26 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-6-one is sourced from PubChem (CID 10822521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).