4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one

C14H20O4 — CID 134953550

IUPAC4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one
SMILESCC1=C(CC[C@]2(CO)C(=O)CC[C@H]2C)C(=O)OC1
InChIInChI=1S/C14H20O4/c1-9-7-18-13(17)11(9)5-6-14(8-15)10(2)3-4-12(14)16/h10,15H,3-8H2,1-2H3/t10-,14-/m1/s1
InChIKeyPQJPPORZGTUYAC-QMTHXVAHSA-N
MW252.31 g/mol
LogP1.62
Rot. Bonds4

About 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one

4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one (PubChem CID 134953550) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one
PubChem CID134953550
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one
SMILESCC1=C(CC[C@]2(CO)C(=O)CC[C@H]2C)C(=O)OC1
InChIInChI=1S/C14H20O4/c1-9-7-18-13(17)11(9)5-6-14(8-15)10(2)3-4-12(14)16/h10,15H,3-8H2,1-2H3/t10-,14-/m1/s1
InChIKeyPQJPPORZGTUYAC-QMTHXVAHSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one with MolForge

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Related Compounds

Cespitularin J
CID 16083136
Lactarorufin D
CID 13995413
Irlactin I
CID 146684319
4-[[(1S,2Z,5S)-2-(1-hydroxypropan-2-ylidene)-5-methylcyclopentyl]methyl]-3-methyl-2H-furan-5-one
CID 155522347
Tremutin C
CID 156021419
Conosiligin C
CID 156580844
(6S,6aS,9aR,9bR)-3-(hydroxymethyl)-6,9a-dimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
CID 162968824
(4S,6S,6aS,9aR,9bR)-4-hydroxy-3,6,9a-trimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
CID 490530
ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
CID 166635279
(6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
CID 11097419
(6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
CID 11694796
(6S,6aS,9aR,9bR)-3,6,9a-trimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
CID 12310890

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one?
The IUPAC name of 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one (CID 134953550) is 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one is CC1=C(CC[C@]2(CO)C(=O)CC[C@H]2C)C(=O)OC1.
What is the InChIKey of 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one?
The InChIKey is PQJPPORZGTUYAC-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-7-18-13(17)11(9)5-6-14(8-15)10(2)3-4-12(14)16/h10,15H,3-8H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one?
4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one has a molecular weight of 252.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2R)-1-(hydroxymethyl)-2-methyl-5-oxocyclopentyl]ethyl]-3-methyl-2H-furan-5-one is sourced from PubChem (CID 134953550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).