methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate

C11H16O5 — CID 23563740

IUPACmethyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
SMILESCOC(=O)C1OC2CC1C1OC(C)(C)OC21
InChIInChI=1S/C11H16O5/c1-11(2)15-7-5-4-6(9(7)16-11)14-8(5)10(12)13-3/h5-9H,4H2,1-3H3
InChIKeyHICMTCUXOQIQDE-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.47
Rot. Bonds1

About methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate

methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate (PubChem CID 23563740) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
PubChem CID23563740
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
SMILESCOC(=O)C1OC2CC1C1OC(C)(C)OC21
InChIInChI=1S/C11H16O5/c1-11(2)15-7-5-4-6(9(7)16-11)14-8(5)10(12)13-3/h5-9H,4H2,1-3H3
InChIKeyHICMTCUXOQIQDE-UHFFFAOYSA-N
XLogP0.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

10-Iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563742
Methyl [(3as,4rs,6as)-2,2-dimethyl-6-oxotetra-hydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 129749676
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825
Hmrrqimjbqffsk-drtbcbbwsa-
CID 10353717
[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
CID 10614139
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480
ethyl 2-[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11107108
Hyoomulowiajaa-wdhpuftpsa-
CID 23262644
Ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate
CID 171147799
5-(Oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14032997
(3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652541
[4-(2-Methyl-1,3-dioxolan-4-yl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 19088813

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate (CID 23563740) is methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate is COC(=O)C1OC2CC1C1OC(C)(C)OC21.
What is the InChIKey of methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate?
The InChIKey is HICMTCUXOQIQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)15-7-5-4-6(9(7)16-11)14-8(5)10(12)13-3/h5-9H,4H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate?
methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate is sourced from PubChem (CID 23563740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).