10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one

C9H12O5 — CID 71274530

IUPAC10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCC1COC2C(O1)OC1CC(=O)OC12
InChIInChI=1S/C9H12O5/c1-4-3-11-8-7-5(2-6(10)14-7)13-9(8)12-4/h4-5,7-9H,2-3H2,1H3
InChIKeyUBUGRVRJDWBRAN-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.17
Rot. Bonds

About 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one

10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one (PubChem CID 71274530) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one.

Molecular Properties

Compound Name10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one
PubChem CID71274530
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCC1COC2C(O1)OC1CC(=O)OC12
InChIInChI=1S/C9H12O5/c1-4-3-11-8-7-5(2-6(10)14-7)13-9(8)12-4/h4-5,7-9H,2-3H2,1H3
InChIKeyUBUGRVRJDWBRAN-UHFFFAOYSA-N
XLogP-0.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one?
The IUPAC name of 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one (CID 71274530) is 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one.
What is the SMILES notation for 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one?
The canonical SMILES for 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one is CC1COC2C(O1)OC1CC(=O)OC12.
What is the InChIKey of 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one?
The InChIKey is UBUGRVRJDWBRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-3-11-8-7-5(2-6(10)14-7)13-9(8)12-4/h4-5,7-9H,2-3H2,1H3.
What are the key properties of 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one?
10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one has a molecular weight of 200.19 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one is sourced from PubChem (CID 71274530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).