methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate

C13H20O4 — CID 139377605

IUPACmethyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@H]3CCCC2(C3)O1
InChIInChI=1S/C13H20O4/c1-15-12(14)7-9-4-5-11-13(17-9)6-2-3-10(8-13)16-11/h9-11H,2-8H2,1H3/t9-,10+,11+,13?/m1/s1
InChIKeyIKNFYEVIZDAIFJ-UCHDHUMISA-N
MW240.30 g/mol
LogP1.81
Rot. Bonds2

About methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate

methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate (PubChem CID 139377605) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate
PubChem CID139377605
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@H]3CCCC2(C3)O1
InChIInChI=1S/C13H20O4/c1-15-12(14)7-9-4-5-11-13(17-9)6-2-3-10(8-13)16-11/h9-11H,2-8H2,1H3/t9-,10+,11+,13?/m1/s1
InChIKeyIKNFYEVIZDAIFJ-UCHDHUMISA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate (CID 139377605) is methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@H]3CCCC2(C3)O1.
What is the InChIKey of methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate?
The InChIKey is IKNFYEVIZDAIFJ-UCHDHUMISA-N. The full InChI is InChI=1S/C13H20O4/c1-15-12(14)7-9-4-5-11-13(17-9)6-2-3-10(8-13)16-11/h9-11H,2-8H2,1H3/t9-,10+,11+,13?/m1/s1.
What are the key properties of methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate?
methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate has a molecular weight of 240.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate is sourced from PubChem (CID 139377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).