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

C32H40O6 — CID 139184794

IUPAC(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one;(4aS,5R,6R,7aS)-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.C[C@]1(O)C(=O)[C@@]2(C)OCCC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/2C16H20O3/c2*1-15(18)13(11-7-4-3-5-8-11)12-9-6-10-19-16(12,2)14(15)17/h2*3-5,7-8,12-13,18H,6,9-10H2,1-2H3/t2*12-,13-,15+,16-/m10/s1
InChIKeyIKRRIVFSCGVOBF-IGAAHQFLSA-N
MW520.67 g/mol
LogP4.58
Rot. Bonds2

About (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one;(4aS,5R,6R,7aS)-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;(4aS,5R,6R,7aS)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one (PubChem CID 139184794) has the molecular formula C32H40O6 and a molecular weight of 520.67 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;(4aS,5R,6R,7aS)-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;(4aS,5R,6R,7aS)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one
PubChem CID139184794
Molecular FormulaC32H40O6
Molecular Weight520.67 g/mol
Exact Mass520.28
IUPAC Name(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one;(4aS,5R,6R,7aS)-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.C[C@]1(O)C(=O)[C@@]2(C)OCCC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/2C16H20O3/c2*1-15(18)13(11-7-4-3-5-8-11)12-9-6-10-19-16(12,2)14(15)17/h2*3-5,7-8,12-13,18H,6,9-10H2,1-2H3/t2*12-,13-,15+,16-/m10/s1
InChIKeyIKRRIVFSCGVOBF-IGAAHQFLSA-N
XLogP4.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
CID 139125497
(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 139184795
(4aS,5R,6R,7aS)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 139184796

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;(4aS,5R,6R,7aS)-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;(4aS,5R,6R,7aS)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one (CID 139184794) is (4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one;(4aS,5R,6R,7aS)-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;(4aS,5R,6R,7aS)-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;(4aS,5R,6R,7aS)-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.C[C@]1(O)C(=O)[C@@]2(C)OCCC[C@H]2[C@@H]1c1ccccc1.
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;(4aS,5R,6R,7aS)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The InChIKey is IKRRIVFSCGVOBF-IGAAHQFLSA-N. The full InChI is InChI=1S/2C16H20O3/c2*1-15(18)13(11-7-4-3-5-8-11)12-9-6-10-19-16(12,2)14(15)17/h2*3-5,7-8,12-13,18H,6,9-10H2,1-2H3/t2*12-,13-,15+,16-/m10/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;(4aS,5R,6R,7aS)-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;(4aS,5R,6R,7aS)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one has a molecular weight of 520.67 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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;(4aS,5R,6R,7aS)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one is sourced from PubChem (CID 139184794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).