(4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one

C15H18O4 — CID 57392887

IUPAC(4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one
SMILESC=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC1=C(C)CCC1=O
InChIInChI=1S/C15H18O4/c1-8-4-5-13(17)11(8)7-12-10(3)15(18)19-14(12)6-9(2)16/h12,14H,3-7H2,1-2H3/t12-,14-/m1/s1
InChIKeyKXHHDVSGKJMOJD-TZMCWYRMSA-N
MW262.30 g/mol
LogP2.13
Rot. Bonds4

About (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one

(4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one (PubChem CID 57392887) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one
PubChem CID57392887
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one
SMILESC=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC1=C(C)CCC1=O
InChIInChI=1S/C15H18O4/c1-8-4-5-13(17)11(8)7-12-10(3)15(18)19-14(12)6-9(2)16/h12,14H,3-7H2,1-2H3/t12-,14-/m1/s1
InChIKeyKXHHDVSGKJMOJD-TZMCWYRMSA-N
XLogP2.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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CID 22226

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one?
The IUPAC name of (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one (CID 57392887) is (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one is C=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC1=C(C)CCC1=O.
What is the InChIKey of (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one?
The InChIKey is KXHHDVSGKJMOJD-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-4-5-13(17)11(8)7-12-10(3)15(18)19-14(12)6-9(2)16/h12,14H,3-7H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one?
(4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one has a molecular weight of 262.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-methylidene-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-5-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 57392887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).