(4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one

C8H12O3 — CID 130877534

IUPAC(4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@H](C)[C@@H]1CO
InChIInChI=1S/C8H12O3/c1-5-6(4-9)8(11-2)3-7(5)10/h3,5-6,9H,4H2,1-2H3/t5-,6-/m0/s1
InChIKeyRJBDPQXGKZZTDM-WDSKDSINSA-N
MW156.18 g/mol
LogP0.34
Rot. Bonds2

About (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one

(4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one (PubChem CID 130877534) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
PubChem CID130877534
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@H](C)[C@@H]1CO
InChIInChI=1S/C8H12O3/c1-5-6(4-9)8(11-2)3-7(5)10/h3,5-6,9H,4H2,1-2H3/t5-,6-/m0/s1
InChIKeyRJBDPQXGKZZTDM-WDSKDSINSA-N
XLogP0.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methylcyclopent-2-en-1-one
CID 101910086
Nigrosporione B
CID 146684212
Nigrosporione C
CID 146684213
(4R,5R)-5-(2-hydroxyethyl)-4-methylcyclopent-2-en-1-one
CID 14160091
4-(Hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
CID 130150786
(4R,5S)-5-(2-hydroxyethyl)-4-methylcyclopent-2-en-1-one
CID 130949692
4,5-Dimethyl-3-(2-methylpropoxy)cyclopent-2-en-1-one
CID 20263850
3-Methoxy-5-propan-2-ylcyclopent-2-en-1-one
CID 21676995
4-(Hydroxymethyl)-3,5-dimethylcyclopent-2-en-1-one
CID 13699642
(4S,5S)-3-Methoxy-4-methyl-5-(prop-2-en-1-yl)cyclopent-2-en-1-one
CID 71411841
3-Hydroxy-4-methyl-5-(prop-2-en-1-yl)cyclopent-2-en-1-one
CID 71442181
4-(Hydroxymethyl)-3-methoxycyclohex-2-en-1-one
CID 101806194

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one (CID 130877534) is (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one is COC1=CC(=O)[C@@H](C)[C@@H]1CO.
What is the InChIKey of (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one?
The InChIKey is RJBDPQXGKZZTDM-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-6(4-9)8(11-2)3-7(5)10/h3,5-6,9H,4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one?
(4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 130877534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).