(7R)-7-methyl-1,4-dioxepane-2,5-dione

C6H8O4 — CID 102007605

IUPAC(7R)-7-methyl-1,4-dioxepane-2,5-dione
SMILESC[C@@H]1CC(=O)OCC(=O)O1
InChIInChI=1S/C6H8O4/c1-4-2-5(7)9-3-6(8)10-4/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyHPLOUJVSDSYYNU-SCSAIBSYSA-N
MW144.13 g/mol
LogP-0.14
Rot. Bonds

About (7R)-7-methyl-1,4-dioxepane-2,5-dione

(7R)-7-methyl-1,4-dioxepane-2,5-dione (PubChem CID 102007605) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (7R)-7-methyl-1,4-dioxepane-2,5-dione.

Molecular Properties

Compound Name(7R)-7-methyl-1,4-dioxepane-2,5-dione
PubChem CID102007605
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(7R)-7-methyl-1,4-dioxepane-2,5-dione
SMILESC[C@@H]1CC(=O)OCC(=O)O1
InChIInChI=1S/C6H8O4/c1-4-2-5(7)9-3-6(8)10-4/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyHPLOUJVSDSYYNU-SCSAIBSYSA-N
XLogP-0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyloxetan-2-one;oxetan-2-one
CID 22715627
(6R)-6-methyloxane-2,4-dione
CID 11804775
2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one
CID 165157557
1,4-dioxane-2,5-dione;methane
CID 160896103
4-methyloxetan-2-one;prop-2-enoic acid
CID 174538914
carbon monoxide;4-methyloxetan-2-one;2-methyloxirane;oxetan-2-one;oxirane
CID 159477094
(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
5-methyloxolan-2-one
CID 69397003
ethane;2-methyl-1,3-dioxolan-4-one
CID 144647860
(7S)-5,7,9-trimethyl-6,7-dihydro-5H-1,4,8-benzotrioxecin-3-one
CID 102088243
6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one
CID 54189030

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-1,4-dioxepane-2,5-dione?
The IUPAC name of (7R)-7-methyl-1,4-dioxepane-2,5-dione (CID 102007605) is (7R)-7-methyl-1,4-dioxepane-2,5-dione.
What is the SMILES notation for (7R)-7-methyl-1,4-dioxepane-2,5-dione?
The canonical SMILES for (7R)-7-methyl-1,4-dioxepane-2,5-dione is C[C@@H]1CC(=O)OCC(=O)O1.
What is the InChIKey of (7R)-7-methyl-1,4-dioxepane-2,5-dione?
The InChIKey is HPLOUJVSDSYYNU-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4-2-5(7)9-3-6(8)10-4/h4H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of (7R)-7-methyl-1,4-dioxepane-2,5-dione?
(7R)-7-methyl-1,4-dioxepane-2,5-dione has a molecular weight of 144.13 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-1,4-dioxepane-2,5-dione is sourced from PubChem (CID 102007605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).