(4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one

C14H16O2 — CID 58620301

IUPAC(4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one
SMILESC[C@H]1C=CC(=O)[C@@H]1COCc1ccccc1
InChIInChI=1S/C14H16O2/c1-11-7-8-14(15)13(11)10-16-9-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1
InChIKeyZZIGOCKCYIAVTD-WCQYABFASA-N
MW216.28 g/mol
LogP2.59
Rot. Bonds4

About (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one

(4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one (PubChem CID 58620301) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one
PubChem CID58620301
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one
SMILESC[C@H]1C=CC(=O)[C@@H]1COCc1ccccc1
InChIInChI=1S/C14H16O2/c1-11-7-8-14(15)13(11)10-16-9-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1
InChIKeyZZIGOCKCYIAVTD-WCQYABFASA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
(2R)-2-methyl-4-(phenylmethoxymethyl)cyclobutan-1-one
CID 130283628
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
ethane;phenylmethoxymethylbenzene
CID 90943549
(3R,4S,5S)-3-benzyl-5-(phenylmethoxymethyl)-4-trimethylsilyloxolan-2-one
CID 12020935
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
CID 11390632
(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 131931267
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(2R)-2-(phenylmethoxymethyl)aziridine
CID 101263543

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one (CID 58620301) is (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one is C[C@H]1C=CC(=O)[C@@H]1COCc1ccccc1.
What is the InChIKey of (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one?
The InChIKey is ZZIGOCKCYIAVTD-WCQYABFASA-N. The full InChI is InChI=1S/C14H16O2/c1-11-7-8-14(15)13(11)10-16-9-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one?
(4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-5-(phenylmethoxymethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 58620301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).