(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one

C16H20O3 — CID 139184795

IUPAC(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESC[C@@]12OCCC[C@@H]1[C@@H](c1ccccc1)[C@](C)(O)C2=O
InChIInChI=1S/C16H20O3/c1-15(18)13(11-7-4-3-5-8-11)12-9-6-10-19-16(12,2)14(15)17/h3-5,7-8,12-13,18H,6,9-10H2,1-2H3/t12-,13-,15+,16-/m1/s1
InChIKeyJBLKBBHHWXNPSM-LUYZLQTOSA-N
MW260.33 g/mol
LogP2.29
Rot. Bonds1

About (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one

(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one (PubChem CID 139184795) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one.

Molecular Properties

Compound Name(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one
PubChem CID139184795
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESC[C@@]12OCCC[C@@H]1[C@@H](c1ccccc1)[C@](C)(O)C2=O
InChIInChI=1S/C16H20O3/c1-15(18)13(11-7-4-3-5-8-11)12-9-6-10-19-16(12,2)14(15)17/h3-5,7-8,12-13,18H,6,9-10H2,1-2H3/t12-,13-,15+,16-/m1/s1
InChIKeyJBLKBBHHWXNPSM-LUYZLQTOSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one with MolForge

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Related Compounds

2-Hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
CID 102142693
(5R,10R)-10-phenyl-6-oxaspiro[4.5]decan-4-one
CID 134957796
6-hydroxy-6,7a-dimethyl-5-phenylhexahydrocyclopenta[b]pyran-7(2H)-one
CID 139184794
[(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate
CID 140517317
[1-benzyl-3-hydroxy-2-[(E)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
CID 140517318
[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl] acetate
CID 140517330
[1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate
CID 140517332
[1-benzyl-3-hydroxy-2-[(Z)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate
CID 140517333
2,5-Dihydroxy-3-methyl-4-phenylcyclopentan-1-one
CID 154216754
2-Methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one
CID 14141966
2-Ethoxy-2,5-dimethyl-3-(2-phenylethyl)cyclopentan-1-one
CID 71416088
(1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one
CID 71467340

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The IUPAC name of (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one (CID 139184795) is (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one.
What is the SMILES notation for (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The canonical SMILES for (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one is C[C@@]12OCCC[C@@H]1[C@@H](c1ccccc1)[C@](C)(O)C2=O.
What is the InChIKey of (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The InChIKey is JBLKBBHHWXNPSM-LUYZLQTOSA-N. The full InChI is InChI=1S/C16H20O3/c1-15(18)13(11-7-4-3-5-8-11)12-9-6-10-19-16(12,2)14(15)17/h3-5,7-8,12-13,18H,6,9-10H2,1-2H3/t12-,13-,15+,16-/m1/s1.
What are the key properties of (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one?
(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one has a molecular weight of 260.33 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one is sourced from PubChem (CID 139184795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).