methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate

C15H24O4 — CID 58991099

IUPACmethyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@H]3C[C@]2(C[C@@H](C)[C@H]3C)O1
InChIInChI=1S/C15H24O4/c1-9-7-15-8-12(10(9)2)18-13(15)5-4-11(19-15)6-14(16)17-3/h9-13H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,15+/m1/s1
InChIKeyKUGGRJYXCUHZNF-CGNPOWQISA-N
MW268.35 g/mol
LogP2.30
Rot. Bonds2

About methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate

methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate (PubChem CID 58991099) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate
PubChem CID58991099
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@H]3C[C@]2(C[C@@H](C)[C@H]3C)O1
InChIInChI=1S/C15H24O4/c1-9-7-15-8-12(10(9)2)18-13(15)5-4-11(19-15)6-14(16)17-3/h9-13H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,15+/m1/s1
InChIKeyKUGGRJYXCUHZNF-CGNPOWQISA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-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-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate (CID 58991099) is methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@H]3C[C@]2(C[C@@H](C)[C@H]3C)O1.
What is the InChIKey of methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate?
The InChIKey is KUGGRJYXCUHZNF-CGNPOWQISA-N. The full InChI is InChI=1S/C15H24O4/c1-9-7-15-8-12(10(9)2)18-13(15)5-4-11(19-15)6-14(16)17-3/h9-13H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,15+/m1/s1.
What are the key properties of methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate?
methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate has a molecular weight of 268.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,6S,8S,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate is sourced from PubChem (CID 58991099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).