(4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one

C17H20O3 — CID 129406235

IUPAC(4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
SMILESCC[C@H](C1=C(O)[C@@H]2CCC[C@@H]2OC1=O)c1ccccc1
InChIInChI=1S/C17H20O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12-14,18H,2,6,9-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyLFDLONPWFLKEJP-MJBXVCDLSA-N
MW272.34 g/mol
LogP3.72
Rot. Bonds3

About (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one

(4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one (PubChem CID 129406235) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one.

Molecular Properties

Compound Name(4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
PubChem CID129406235
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
SMILESCC[C@H](C1=C(O)[C@@H]2CCC[C@@H]2OC1=O)c1ccccc1
InChIInChI=1S/C17H20O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12-14,18H,2,6,9-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyLFDLONPWFLKEJP-MJBXVCDLSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one?
The IUPAC name of (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one (CID 129406235) is (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one.
What is the SMILES notation for (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one?
The canonical SMILES for (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one is CC[C@H](C1=C(O)[C@@H]2CCC[C@@H]2OC1=O)c1ccccc1.
What is the InChIKey of (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one?
The InChIKey is LFDLONPWFLKEJP-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12-14,18H,2,6,9-10H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one?
(4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one has a molecular weight of 272.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one is sourced from PubChem (CID 129406235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).