(4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C21H28O4 — CID 138606626

IUPAC(4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C[C@H]1CC=CC(=O)[C@@H]1[C@H]1C(=O)C(C)=C[C@@H](C(OC)OC)[C@@H]1C(=C)C
InChIInChI=1S/C21H28O4/c1-7-14-9-8-10-16(22)18(14)19-17(12(2)3)15(21(24-5)25-6)11-13(4)20(19)23/h7-8,10-11,14-15,17-19,21H,1-2,9H2,3-6H3/t14-,15+,17-,18+,19-/m0/s1
InChIKeyIXLGHGIAPQRFII-BVRUVYRISA-N
MW344.45 g/mol
LogP3.51
Rot. Bonds6

About (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

(4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 138606626) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID138606626
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C[C@H]1CC=CC(=O)[C@@H]1[C@H]1C(=O)C(C)=C[C@@H](C(OC)OC)[C@@H]1C(=C)C
InChIInChI=1S/C21H28O4/c1-7-14-9-8-10-16(22)18(14)19-17(12(2)3)15(21(24-5)25-6)11-13(4)20(19)23/h7-8,10-11,14-15,17-19,21H,1-2,9H2,3-6H3/t14-,15+,17-,18+,19-/m0/s1
InChIKeyIXLGHGIAPQRFII-BVRUVYRISA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 138606626) is (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C[C@H]1CC=CC(=O)[C@@H]1[C@H]1C(=O)C(C)=C[C@@H](C(OC)OC)[C@@H]1C(=C)C.
What is the InChIKey of (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is IXLGHGIAPQRFII-BVRUVYRISA-N. The full InChI is InChI=1S/C21H28O4/c1-7-14-9-8-10-16(22)18(14)19-17(12(2)3)15(21(24-5)25-6)11-13(4)20(19)23/h7-8,10-11,14-15,17-19,21H,1-2,9H2,3-6H3/t14-,15+,17-,18+,19-/m0/s1.
What are the key properties of (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 344.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-(dimethoxymethyl)-6-[(1S,6R)-6-ethenyl-2-oxocyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 138606626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).