3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione

C16H20O7 — CID 22982284

IUPAC3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1CC1(CC2(C)CCOC2=O)CCC(=O)O1
InChIInChI=1S/C16H20O7/c1-9-10(13(19)22-12(9)18)7-16(4-3-11(17)23-16)8-15(2)5-6-21-14(15)20/h9-10H,3-8H2,1-2H3
InChIKeyMQRRFJFIWQHNCO-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.13
Rot. Bonds4

About 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione

3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione (PubChem CID 22982284) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione
PubChem CID22982284
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1CC1(CC2(C)CCOC2=O)CCC(=O)O1
InChIInChI=1S/C16H20O7/c1-9-10(13(19)22-12(9)18)7-16(4-3-11(17)23-16)8-15(2)5-6-21-14(15)20/h9-10H,3-8H2,1-2H3
InChIKeyMQRRFJFIWQHNCO-UHFFFAOYSA-N
XLogP1.13
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione (CID 22982284) is 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione is CC1C(=O)OC(=O)C1CC1(CC2(C)CCOC2=O)CCC(=O)O1.
What is the InChIKey of 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione?
The InChIKey is MQRRFJFIWQHNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-9-10(13(19)22-12(9)18)7-16(4-3-11(17)23-16)8-15(2)5-6-21-14(15)20/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione?
3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione has a molecular weight of 324.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-[(3-methyl-2-oxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]methyl]oxolane-2,5-dione is sourced from PubChem (CID 22982284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).