(4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one

C14H18O3 — CID 139583546

IUPAC(4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one
SMILESC[C@H]1C[C@@H](O[C@H]2C=CC(=O)[C@@H](C)C2)C=CC1=O
InChIInChI=1S/C14H18O3/c1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h3-6,9-12H,7-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyAJRXCMFONRLPJH-BJDJZHNGSA-N
MW234.29 g/mol
LogP2.07
Rot. Bonds2

About (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one

(4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one (PubChem CID 139583546) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one
PubChem CID139583546
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one
SMILESC[C@H]1C[C@@H](O[C@H]2C=CC(=O)[C@@H](C)C2)C=CC1=O
InChIInChI=1S/C14H18O3/c1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h3-6,9-12H,7-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyAJRXCMFONRLPJH-BJDJZHNGSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one?
The IUPAC name of (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one (CID 139583546) is (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one.
What is the SMILES notation for (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one?
The canonical SMILES for (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one is C[C@H]1C[C@@H](O[C@H]2C=CC(=O)[C@@H](C)C2)C=CC1=O.
What is the InChIKey of (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one?
The InChIKey is AJRXCMFONRLPJH-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h3-6,9-12H,7-8H2,1-2H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one?
(4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-methyl-4-[(1R,5S)-5-methyl-4-oxocyclohex-2-en-1-yl]oxycyclohex-2-en-1-one is sourced from PubChem (CID 139583546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).