deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone

C7H10O2 — CID 59846974

IUPACdeuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
SMILES[2H]C(=O)C1CCC2OC2C1
InChIInChI=1S/C7H10O2/c8-4-5-1-2-6-7(3-5)9-6/h4-7H,1-3H2/i4D
InChIKeyGSIWIEKVNXWKLE-QYKNYGDISA-N
MW127.16 g/mol
LogP0.75
Rot. Bonds1

About deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone

deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone (PubChem CID 59846974) has the molecular formula C7H10O2 and a molecular weight of 127.16 g/mol. Its IUPAC name is deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone.

Molecular Properties

Compound Namedeuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
PubChem CID59846974
Molecular FormulaC7H10O2
Molecular Weight127.16 g/mol
Exact Mass127.07
IUPAC Namedeuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone
SMILES[2H]C(=O)C1CCC2OC2C1
InChIInChI=1S/C7H10O2/c8-4-5-1-2-6-7(3-5)9-6/h4-7H,1-3H2/i4D
InChIKeyGSIWIEKVNXWKLE-QYKNYGDISA-N
XLogP0.75
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-5-oxabicyclo[2.1.0]pentane
CID 98125749
3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
CID 160856686
3-cyclopropyl-7-oxabicyclo[4.1.0]heptane
CID 88535344
3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane
CID 141299695
3-ethenyl-7-oxabicyclo[4.1.0]heptane;2-prop-2-enoxyoxirane
CID 158723322
3-(7-oxabicyclo[4.1.0]heptan-3-ylsulfinyl)-7-oxabicyclo[4.1.0]heptane
CID 59720757
(1R,6R)-7-oxabicyclo[4.1.0]heptan-3-ol
CID 12636256
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750
3,8-dioxatricyclo[3.2.1.02,4]octane
CID 15647432
1-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-ene-2,3-dione
CID 129155339

Frequently Asked Questions

What is the IUPAC name of deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone?
The IUPAC name of deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone (CID 59846974) is deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone.
What is the SMILES notation for deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone?
The canonical SMILES for deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone is [2H]C(=O)C1CCC2OC2C1.
What is the InChIKey of deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone?
The InChIKey is GSIWIEKVNXWKLE-QYKNYGDISA-N. The full InChI is InChI=1S/C7H10O2/c8-4-5-1-2-6-7(3-5)9-6/h4-7H,1-3H2/i4D.
What are the key properties of deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone?
deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone has a molecular weight of 127.16 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(7-oxabicyclo[4.1.0]heptan-3-yl)methanone is sourced from PubChem (CID 59846974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).