(4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one

C8H12O4 — CID 14566528

IUPAC(4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one
SMILESCOC[C@]1(O)C(=O)C=C[C@@H]1OC
InChIInChI=1S/C8H12O4/c1-11-5-8(10)6(9)3-4-7(8)12-2/h3-4,7,10H,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyDMAOCJAPPAYRBJ-YUMQZZPRSA-N
MW172.18 g/mol
LogP-0.48
Rot. Bonds3

About (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one

(4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one (PubChem CID 14566528) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one
PubChem CID14566528
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one
SMILESCOC[C@]1(O)C(=O)C=C[C@@H]1OC
InChIInChI=1S/C8H12O4/c1-11-5-8(10)6(9)3-4-7(8)12-2/h3-4,7,10H,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyDMAOCJAPPAYRBJ-YUMQZZPRSA-N
XLogP-0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one (CID 14566528) is (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one is COC[C@]1(O)C(=O)C=C[C@@H]1OC.
What is the InChIKey of (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one?
The InChIKey is DMAOCJAPPAYRBJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-5-8(10)6(9)3-4-7(8)12-2/h3-4,7,10H,5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one?
(4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-4-methoxy-5-(methoxymethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 14566528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).