1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone

C14H22O2 — CID 162911834

IUPAC1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@H]1[C@@H]1C(C)=CC[C@H](C)C1(C)C
InChIInChI=1S/C14H22O2/c1-8-6-7-9(2)14(4,5)11(8)13-12(16-13)10(3)15/h6,9,11-13H,7H2,1-5H3/t9-,11-,12-,13-/m0/s1
InChIKeyFPECDAJIQRWOLQ-BQUFFADESA-N
MW222.33 g/mol
LogP2.97
Rot. Bonds2

About 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone

1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone (PubChem CID 162911834) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
PubChem CID162911834
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@H]1[C@@H]1C(C)=CC[C@H](C)C1(C)C
InChIInChI=1S/C14H22O2/c1-8-6-7-9(2)14(4,5)11(8)13-12(16-13)10(3)15/h6,9,11-13H,7H2,1-5H3/t9-,11-,12-,13-/m0/s1
InChIKeyFPECDAJIQRWOLQ-BQUFFADESA-N
XLogP2.97
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone with MolForge

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Related Compounds

CID 163112293
CID 163112293
(3R,5S,8E,10S,12R,13R,16S)-10-hydroxy-9,12,13,16-tetramethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 168271435
(3S,5R,8E,12R,13R)-9,12,13-trimethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 168283401
1-[3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-oxiranyl]ethanone
CID 538944
(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
CID 171346100
(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 10060589
(3S,5R,8Z,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde
CID 101119788
Phomactin C
CID 139583742
Sch 47918
CID 139586469
Phomactin R
CID 146684486
Phomactin S
CID 146684487
Phomactin V
CID 146684489

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone (CID 162911834) is 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone is CC(=O)[C@@H]1O[C@H]1[C@@H]1C(C)=CC[C@H](C)C1(C)C.
What is the InChIKey of 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone?
The InChIKey is FPECDAJIQRWOLQ-BQUFFADESA-N. The full InChI is InChI=1S/C14H22O2/c1-8-6-7-9(2)14(4,5)11(8)13-12(16-13)10(3)15/h6,9,11-13H,7H2,1-5H3/t9-,11-,12-,13-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone?
1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone has a molecular weight of 222.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone is sourced from PubChem (CID 162911834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).