3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane

C12H20O3 — CID 91534605

IUPAC3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane
SMILESCC(C)C.O=C1OC2C3CCC(C3)C2O1
InChIInChI=1S/C8H10O3.C4H10/c9-8-10-6-4-1-2-5(3-4)7(6)11-8;1-4(2)3/h4-7H,1-3H2;4H,1-3H3
InChIKeySCMHPKLYABLESU-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.98
Rot. Bonds

About 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane

3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane (PubChem CID 91534605) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane.

Molecular Properties

Compound Name3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane
PubChem CID91534605
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane
SMILESCC(C)C.O=C1OC2C3CCC(C3)C2O1
InChIInChI=1S/C8H10O3.C4H10/c9-8-10-6-4-1-2-5(3-4)7(6)11-8;1-4(2)3/h4-7H,1-3H2;4H,1-3H3
InChIKeySCMHPKLYABLESU-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl 2-fluoro-2-methylpropanoate
CID 58108130
3,5-Dioxatricyclo[5.2.1.02,6]decane
CID 12450055
4,4-Dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
CID 12513636
3,5-Dioxatricyclo[5.2.1.02,6]decan-4-one
CID 57959351
[3-(2-Methylpropoxycarbonyloxy)-2-bicyclo[2.2.1]heptanyl] 2-methylpropyl carbonate
CID 68115572
4-Ethyl-4,8,9-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
CID 71126793
10-Methyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
CID 89259422
8-Propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
CID 126514237
8-Ethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
CID 131983355
(7R)-8-propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
CID 132001416
8-Methyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
CID 134222479
10-Propyl-3,5-dioxatricyclo[5.2.1.02,6]decan-4-one
CID 134342928

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane?
The IUPAC name of 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane (CID 91534605) is 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane.
What is the SMILES notation for 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane?
The canonical SMILES for 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane is CC(C)C.O=C1OC2C3CCC(C3)C2O1.
What is the InChIKey of 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane?
The InChIKey is SCMHPKLYABLESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C4H10/c9-8-10-6-4-1-2-5(3-4)7(6)11-8;1-4(2)3/h4-7H,1-3H2;4H,1-3H3.
What are the key properties of 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane?
3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane has a molecular weight of 212.29 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxatricyclo[5.2.1.02,6]decan-4-one;2-methylpropane is sourced from PubChem (CID 91534605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).