(4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one

C9H12O5 — CID 170990393

IUPAC(4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@](C)(O)[C@@]1(O)C(C)=O
InChIInChI=1S/C9H12O5/c1-5(10)9(13)7(14-3)4-6(11)8(9,2)12/h4,12-13H,1-3H3/t8-,9-/m1/s1
InChIKeyBLVIHWFDGFECBZ-RKDXNWHRSA-N
MW200.19 g/mol
LogP-0.83
Rot. Bonds2

About (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one

(4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one (PubChem CID 170990393) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
PubChem CID170990393
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@](C)(O)[C@@]1(O)C(C)=O
InChIInChI=1S/C9H12O5/c1-5(10)9(13)7(14-3)4-6(11)8(9,2)12/h4,12-13H,1-3H3/t8-,9-/m1/s1
InChIKeyBLVIHWFDGFECBZ-RKDXNWHRSA-N
XLogP-0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one (CID 170990393) is (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one is COC1=CC(=O)[C@@](C)(O)[C@@]1(O)C(C)=O.
What is the InChIKey of (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one?
The InChIKey is BLVIHWFDGFECBZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H12O5/c1-5(10)9(13)7(14-3)4-6(11)8(9,2)12/h4,12-13H,1-3H3/t8-,9-/m1/s1.
What are the key properties of (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one?
(4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one has a molecular weight of 200.19 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 170990393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).