methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen

C13H22O4 — CID 143150630

IUPACmethyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen
SMILESCOC(=O)CC1CC[C@@H]2OC3CCCC2(C3)O1.[H][H]
InChIInChI=1S/C13H20O4.H2/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;1H/t9?,10?,11-,13?;/m0./s1
InChIKeyNJFBMMZCBHGARB-GEZSGUIHSA-N
MW242.31 g/mol
LogP2.05
Rot. Bonds2

About methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen

methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen (PubChem CID 143150630) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen
PubChem CID143150630
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen
SMILESCOC(=O)CC1CC[C@@H]2OC3CCCC2(C3)O1.[H][H]
InChIInChI=1S/C13H20O4.H2/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;1H/t9?,10?,11-,13?;/m0./s1
InChIKeyNJFBMMZCBHGARB-GEZSGUIHSA-N
XLogP2.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen?
The IUPAC name of methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen (CID 143150630) is methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen.
What is the SMILES notation for methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen?
The canonical SMILES for methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen is COC(=O)CC1CC[C@@H]2OC3CCCC2(C3)O1.[H][H].
What is the InChIKey of methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen?
The InChIKey is NJFBMMZCBHGARB-GEZSGUIHSA-N. The full InChI is InChI=1S/C13H20O4.H2/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;1H/t9?,10?,11-,13?;/m0./s1.
What are the key properties of methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen?
methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen has a molecular weight of 242.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]acetate;molecular hydrogen is sourced from PubChem (CID 143150630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).