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

C12H18O2 — CID 102472313

IUPAC(2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCCC[C@H]1CC(=O)C2=C1CC[C@@H](C)O2
InChIInChI=1S/C12H18O2/c1-3-4-9-7-11(13)12-10(9)6-5-8(2)14-12/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyNKJHZECVDVEDCR-BDAKNGLRSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds2

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

(2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (PubChem CID 102472313) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.

Molecular Properties

Compound Name(2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
PubChem CID102472313
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCCC[C@H]1CC(=O)C2=C1CC[C@@H](C)O2
InChIInChI=1S/C12H18O2/c1-3-4-9-7-11(13)12-10(9)6-5-8(2)14-12/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyNKJHZECVDVEDCR-BDAKNGLRSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The IUPAC name of (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (CID 102472313) is (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.
What is the SMILES notation for (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The canonical SMILES for (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is CCC[C@H]1CC(=O)C2=C1CC[C@@H](C)O2.
What is the InChIKey of (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The InChIKey is NKJHZECVDVEDCR-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-9-7-11(13)12-10(9)6-5-8(2)14-12/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
(2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methyl-5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is sourced from PubChem (CID 102472313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).