(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one

C14H20O2 — CID 44516376

IUPAC(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
SMILESC/C=C/[C@H]1OC2=C(CCC2)C(=O)[C@H]1C(C)C
InChIInChI=1S/C14H20O2/c1-4-6-12-13(9(2)3)14(15)10-7-5-8-11(10)16-12/h4,6,9,12-13H,5,7-8H2,1-3H3/b6-4+/t12-,13+/m1/s1
InChIKeyFYHBYLDPIRZVSD-PBYRWIMMSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds2

About (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one

(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one (PubChem CID 44516376) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one.

Molecular Properties

Compound Name(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
PubChem CID44516376
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
SMILESC/C=C/[C@H]1OC2=C(CCC2)C(=O)[C@H]1C(C)C
InChIInChI=1S/C14H20O2/c1-4-6-12-13(9(2)3)14(15)10-7-5-8-11(10)16-12/h4,6,9,12-13H,5,7-8H2,1-3H3/b6-4+/t12-,13+/m1/s1
InChIKeyFYHBYLDPIRZVSD-PBYRWIMMSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one?
The IUPAC name of (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one (CID 44516376) is (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one.
What is the SMILES notation for (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one?
The canonical SMILES for (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one is C/C=C/[C@H]1OC2=C(CCC2)C(=O)[C@H]1C(C)C.
What is the InChIKey of (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one?
The InChIKey is FYHBYLDPIRZVSD-PBYRWIMMSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-6-12-13(9(2)3)14(15)10-7-5-8-11(10)16-12/h4,6,9,12-13H,5,7-8H2,1-3H3/b6-4+/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one?
(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one has a molecular weight of 220.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one is sourced from PubChem (CID 44516376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).