(4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one

C12H20O7 — CID 10901845

IUPAC(4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
SMILESCOCO[C@@H]1[C@H](OCOC)C(=O)C=C[C@H]1OCOC
InChIInChI=1S/C12H20O7/c1-14-6-17-10-5-4-9(13)11(18-7-15-2)12(10)19-8-16-3/h4-5,10-12H,6-8H2,1-3H3/t10-,11-,12+/m1/s1
InChIKeyJVABUFVWVLDTGT-UTUOFQBUSA-N
MW276.29 g/mol
LogP0.09
Rot. Bonds9

About (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one

(4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one (PubChem CID 10901845) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
PubChem CID10901845
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name(4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one
SMILESCOCO[C@@H]1[C@H](OCOC)C(=O)C=C[C@H]1OCOC
InChIInChI=1S/C12H20O7/c1-14-6-17-10-5-4-9(13)11(18-7-15-2)12(10)19-8-16-3/h4-5,10-12H,6-8H2,1-3H3/t10-,11-,12+/m1/s1
InChIKeyJVABUFVWVLDTGT-UTUOFQBUSA-N
XLogP0.09
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one (CID 10901845) is (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one is COCO[C@@H]1[C@H](OCOC)C(=O)C=C[C@H]1OCOC.
What is the InChIKey of (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one?
The InChIKey is JVABUFVWVLDTGT-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H20O7/c1-14-6-17-10-5-4-9(13)11(18-7-15-2)12(10)19-8-16-3/h4-5,10-12H,6-8H2,1-3H3/t10-,11-,12+/m1/s1.
What are the key properties of (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one?
(4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one has a molecular weight of 276.29 g/mol, XLogP of 0.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 10901845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).