(2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione

C24H28O4 — CID 162645969

IUPAC(2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C2=C1O[C@H](c1ccccc1)C[C@H]2O
InChIInChI=1S/C24H28O4/c1-15(2)10-12-24(13-11-16(3)4)22(27)21(26)20-18(25)14-19(28-23(20)24)17-8-6-5-7-9-17/h5-11,18-19,25H,12-14H2,1-4H3/t18-,19+/m1/s1
InChIKeyISJFYXNDUPZGQM-MOPGFXCFSA-N
MW380.48 g/mol
LogP4.61
Rot. Bonds5

About (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione

(2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione (PubChem CID 162645969) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione
PubChem CID162645969
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name(2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C2=C1O[C@H](c1ccccc1)C[C@H]2O
InChIInChI=1S/C24H28O4/c1-15(2)10-12-24(13-11-16(3)4)22(27)21(26)20-18(25)14-19(28-23(20)24)17-8-6-5-7-9-17/h5-11,18-19,25H,12-14H2,1-4H3/t18-,19+/m1/s1
InChIKeyISJFYXNDUPZGQM-MOPGFXCFSA-N
XLogP4.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione?
The IUPAC name of (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione (CID 162645969) is (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione.
What is the SMILES notation for (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione?
The canonical SMILES for (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione is CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C2=C1O[C@H](c1ccccc1)C[C@H]2O.
What is the InChIKey of (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione?
The InChIKey is ISJFYXNDUPZGQM-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H28O4/c1-15(2)10-12-24(13-11-16(3)4)22(27)21(26)20-18(25)14-19(28-23(20)24)17-8-6-5-7-9-17/h5-11,18-19,25H,12-14H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione?
(2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione has a molecular weight of 380.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-7,7-bis(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-cyclopenta[b]pyran-5,6-dione is sourced from PubChem (CID 162645969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).