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

C12H18O3 — CID 134851329

IUPAC(2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCCCC[C@@H]1C[C@@H](O)OC2=C1CCC2=O
InChIInChI=1S/C12H18O3/c1-2-3-4-8-7-11(14)15-12-9(8)5-6-10(12)13/h8,11,14H,2-7H2,1H3/t8-,11+/m1/s1
InChIKeyWQZQNODMFVRNBT-KCJUWKMLSA-N
MW210.27 g/mol
LogP2.15
Rot. Bonds3

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

(2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (PubChem CID 134851329) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.

Molecular Properties

Compound Name(2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
PubChem CID134851329
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
SMILESCCCC[C@@H]1C[C@@H](O)OC2=C1CCC2=O
InChIInChI=1S/C12H18O3/c1-2-3-4-8-7-11(14)15-12-9(8)5-6-10(12)13/h8,11,14H,2-7H2,1H3/t8-,11+/m1/s1
InChIKeyWQZQNODMFVRNBT-KCJUWKMLSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one with MolForge

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Related Compounds

(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284592
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
(6R)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098316
(6R)-6-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098774
6-(Propan-2-yl)-3,4,5,6-tetrahydrocyclopenta[b]pyran-7(2H)-one
CID 71377794
6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 85921669
(6S)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 93508358
(6R)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 130742542
(2S,4S)-2-hydroxy-4-[(E)-prop-1-enyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 134851416

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The IUPAC name of (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one (CID 134851329) is (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one.
What is the SMILES notation for (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The canonical SMILES for (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is CCCC[C@@H]1C[C@@H](O)OC2=C1CCC2=O.
What is the InChIKey of (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
The InChIKey is WQZQNODMFVRNBT-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-8-7-11(14)15-12-9(8)5-6-10(12)13/h8,11,14H,2-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one?
(2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one has a molecular weight of 210.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-butyl-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one is sourced from PubChem (CID 134851329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).