(5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

C18H22O2 — CID 122372573

IUPAC(5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCC(C)C[C@@H]1C2=C(OCCC2)C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C18H22O2/c1-12(2)11-15-14-9-6-10-20-18(14)17(19)16(15)13-7-4-3-5-8-13/h3-5,7-8,12,15-16H,6,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyYOCUBCVCIOYTSP-CVEARBPZSA-N
MW270.37 g/mol
LogP4.08
Rot. Bonds3

About (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one

(5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (PubChem CID 122372573) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.

Molecular Properties

Compound Name(5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
PubChem CID122372573
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCC(C)C[C@@H]1C2=C(OCCC2)C(=O)[C@H]1c1ccccc1
InChIInChI=1S/C18H22O2/c1-12(2)11-15-14-9-6-10-20-18(14)17(19)16(15)13-7-4-3-5-8-13/h3-5,7-8,12,15-16H,6,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyYOCUBCVCIOYTSP-CVEARBPZSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The IUPAC name of (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (CID 122372573) is (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.
What is the SMILES notation for (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The canonical SMILES for (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is CC(C)C[C@@H]1C2=C(OCCC2)C(=O)[C@H]1c1ccccc1.
What is the InChIKey of (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The InChIKey is YOCUBCVCIOYTSP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22O2/c1-12(2)11-15-14-9-6-10-20-18(14)17(19)16(15)13-7-4-3-5-8-13/h3-5,7-8,12,15-16H,6,9-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
(5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one has a molecular weight of 270.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-(2-methylpropyl)-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is sourced from PubChem (CID 122372573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).