(2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one

C14H22O4 — CID 129383958

IUPAC(2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@@H]1C(=O)CO[C@@H]1CCCCO1
InChIInChI=1S/C14H22O4/c15-12-7-3-1-2-6-11(12)13(16)10-18-14-8-4-5-9-17-14/h11,14H,1-10H2/t11-,14+/m0/s1
InChIKeyFVHZJSMSVNRXSX-SMDDNHRTSA-N
MW254.33 g/mol
LogP2.25
Rot. Bonds4

About (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one

(2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one (PubChem CID 129383958) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one
PubChem CID129383958
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@@H]1C(=O)CO[C@@H]1CCCCO1
InChIInChI=1S/C14H22O4/c15-12-7-3-1-2-6-11(12)13(16)10-18-14-8-4-5-9-17-14/h11,14H,1-10H2/t11-,14+/m0/s1
InChIKeyFVHZJSMSVNRXSX-SMDDNHRTSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-2-oxocyclohexyl]-10-[(1R)-2-oxocyclohexyl]decane-1,10-dione
CID 92840383
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-oxocyclodecane-1-carboxylic acid
CID 123244832
2-[7-(oxan-2-yloxy)heptoxymethyl]oxan-3-one
CID 15097255
3-[2-(oxan-2-yloxy)ethoxy]oxolan-2-one
CID 121451856
1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509
2-(2,2,2-trichloroacetyl)cycloheptan-1-one
CID 101185737
10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77255554
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67258993
1-[4-(oxan-2-yloxy)butyl]pyrrolidin-2-one
CID 10977596
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one?
The IUPAC name of (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one (CID 129383958) is (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one.
What is the SMILES notation for (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one?
The canonical SMILES for (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one is O=C1CCCCC[C@@H]1C(=O)CO[C@@H]1CCCCO1.
What is the InChIKey of (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one?
The InChIKey is FVHZJSMSVNRXSX-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H22O4/c15-12-7-3-1-2-6-11(12)13(16)10-18-14-8-4-5-9-17-14/h11,14H,1-10H2/t11-,14+/m0/s1.
What are the key properties of (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one?
(2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2R)-oxan-2-yl]oxyacetyl]cycloheptan-1-one is sourced from PubChem (CID 129383958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).