4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C10H14O5 — CID 70813221

IUPAC4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C10H14O5/c1-4-5-6(12-8(4)11)7-9(13-5)15-10(2,3)14-7/h4-7,9H,1-3H3
InChIKeyFNPBADGQNFZCFA-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.42
Rot. Bonds

About 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 70813221) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID70813221
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C10H14O5/c1-4-5-6(12-8(4)11)7-9(13-5)15-10(2,3)14-7/h4-7,9H,1-3H3
InChIKeyFNPBADGQNFZCFA-UHFFFAOYSA-N
XLogP0.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 70813221) is 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is CC1C(=O)OC2C3OC(C)(C)OC3OC12.
What is the InChIKey of 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is FNPBADGQNFZCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-5-6(12-8(4)11)7-9(13-5)15-10(2,3)14-7/h4-7,9H,1-3H3.
What are the key properties of 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 214.22 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 70813221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).